1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 444653
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1sccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1cccs1
• InChI: InChI=1S/C20H26N2O4S/c1-25-17-8-3-6-15(18(17)26-2)13-22-10-5-9-20(24,19(22)23)14-21-12-16-7-4-11-27-16/h3-4,6-8,11,21,24H,5,9-10,12-14H2,1-2H3
• InChIKey: ZOFLQGUMRNPOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(2-thienylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7337761
• LogD (pH = 7.4): 0.973233
• Log P: 1.9756091
• Molar Refractivity: 104.9784 cm^3
• Polarizability: 40.985695 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.54
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8