Chemical Properties of Piminodine (CAS 13495-09-5)

InChI

InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3

InChI Key

PXXKIYPSXYFATG-UHFFFAOYSA-N

Formula

C23H30N2O2

SMILES

CCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1

Molecular Weight¹

366.50

CAS

13495-09-5

Other Names

• 4-Piperidinecarboxylic acid, 4-phenyl-1-[3-(phenylamino)propyl]-, ethyl ester
• Isonipecotic acid, 1-(3-anilinopropyl)-4-phenyl-, ethyl ester
• Alvodine
• Anopridine
• Cimadon
• NIH 7590
• Pimadin
• Pimadine
• WIN 14098
• 4-Phenyl-1-(3-(phenylamino)propyl)-4-piperidinecarboxylic acid ethyl ester
• WIN 14098-2
• Pimadin (analgesic)

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7715		Relay (1.0) Calculated Property
ΔfG°	209.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-192.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.12	kJ/mol	Relay (1.0) Calculated Property
IE	7.56	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	4.086		Crippen Calculated Property
McVol	303.950	ml/mol	McGowan Calculated Property
Pc	1350.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[2885.00; 2891.00]
Inp	2891.00		NIST
Inp	2885.00		NIST
Inp	2891.00		NIST
Inp	2885.00		NIST
Tboil	713.38	K	Relay (1.0) Calculated Property
Tc	977.75	K	Relay (1.0) Calculated Property
Tfus	425.37	K	Relay (1.0) Calculated Property
Vc	1.060	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Piminodine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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