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

• ChemBase ID: 649756
• Molecular Formular: C24H29ClN2O2
• Molecular Mass: 412.95226
• Monoisotopic Mass: 412.19175586
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H29ClN2O2/c1-18(28)21-9-4-6-20(14-21)17-27-13-5-7-19(16-27)11-12-24(29)26-15-22-8-2-3-10-23(22)25/h2-4,6,8-10,14,19H,5,7,11-13,15-17H2,1H3,(H,26,29)
• InChIKey: YRLPVSZNSVYTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6280774
• LogD (pH = 7.4): 3.378703
• Log P: 4.0017757
• Molar Refractivity: 118.6208 cm^3
• Polarizability: 45.938114 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -4.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8