4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 695379
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(CC(C(=O)CCc2ccccc2)CCC1)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(cc1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c23-22(26)19-11-8-18(9-12-19)15-24-14-4-7-20(16-24)21(25)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,20H,4,7,10,13-16H2,(H2,23,26)
• InChIKey: WIQADTUMIUKOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: 4-{[3-(3-phenylpropanoyl)piperidin-1-yl]methyl}benzamide
• Synonyms: 4-{[3-(3-phenylpropanoyl)-1-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.923847
• LogD (pH = 7.4): 2.6973612
• Log P: 3.602835
• Molar Refractivity: 104.781 cm^3
• Polarizability: 40.204357 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.74
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7