N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 431448
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-16-13-21(28-3)10-11-22(16)23(27)19-5-4-12-25(15-19)14-18-6-8-20(9-7-18)24-17(2)26/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)
• InChIKey: IWPBKOQUHIGYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.353449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9397882
• LogD (pH = 7.4): 2.711322
• Log P: 3.4913602
• Molar Refractivity: 113.0131 cm^3
• Polarizability: 42.82251 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5