3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 856077
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccccc1Cl)NCCc1ccccc1
• InChI: InChI=1S/C22H26ClN3O2/c23-20-11-5-4-10-19(20)21(27)25-15-18-9-6-14-26(16-18)22(28)24-13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)(H,25,27)
• InChIKey: RBZNJYHLEOZCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[(2-chlorophenyl)formamido]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 3-{[(2-chlorobenzoyl)amino]methyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.558939
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3107293
• LogD (pH = 7.4): 3.3107293
• Log P: 3.3107297
• Molar Refractivity: 112.2204 cm^3
• Polarizability: 42.82846 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -6.5
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6