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

• ChemBase ID: 502235
• Molecular Formular: C24H30ClN3O2
• Molecular Mass: 427.9669
• Monoisotopic Mass: 427.2026549
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H30ClN3O2/c1-18(29)27-22-11-8-20(9-12-22)17-28-14-4-5-19(16-28)10-13-24(30)26-15-21-6-2-3-7-23(21)25/h2-3,6-9,11-12,19H,4-5,10,13-17H2,1H3,(H,26,30)(H,27,29)
• InChIKey: MSYSIEYCEDPSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5546976
• LogD (pH = 7.4): 2.205979
• Log P: 3.6818388
• Molar Refractivity: 123.081 cm^3
• Polarizability: 47.08189 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -5.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8