3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 711994
• Molecular Formular: C22H21ClN2O
• Molecular Mass: 364.86794
• Monoisotopic Mass: 364.13424098
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCc1cnccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C22H21ClN2O/c23-20-10-4-9-19(14-20)21(18-7-2-1-3-8-18)15-22(26)25-13-11-17-6-5-12-24-16-17/h1-10,12,14,16,21H,11,13,15H2,(H,25,26)
• InChIKey: JBRZHMKPQWINRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(3-chlorophenyl)-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.201734
• LogD (pH = 7.4): 4.2913203
• Log P: 4.292626
• Molar Refractivity: 105.3446 cm^3
• Polarizability: 40.898373 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.89
• LOG S: -3.88
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7