N-{[1-(4-acetylbenzoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 515012
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H28N2O5/c1-16(27)18-6-8-19(9-7-18)24(29)26-10-4-5-17(15-26)14-25-23(28)20-11-21(30-2)13-22(12-20)31-3/h6-9,11-13,17H,4-5,10,14-15H2,1-3H3,(H,25,28)
• InChIKey: KGIFSAJGUBUUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-acetylbenzoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(4-acetylbenzoyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(4-acetylbenzoyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.209878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8998992
• LogD (pH = 7.4): 1.8998995
• Log P: 1.8998995
• Molar Refractivity: 118.4743 cm^3
• Polarizability: 44.697456 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -5.24
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5