N-(2-chlorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 455278
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: N(C(=O)CCC1CCN(Cc2ccc(NC(=O)C)cc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H28ClN3O2/c1-17(28)25-20-9-6-19(7-10-20)16-27-14-12-18(13-15-27)8-11-23(29)26-22-5-3-2-4-21(22)24/h2-7,9-10,18H,8,11-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: DBAMJVNWTQSKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-(2-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64745134
• LogD (pH = 7.4): 2.1896431
• Log P: 3.8969803
• Molar Refractivity: 120.1038 cm^3
• Polarizability: 45.24214 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -5.42
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7