N-benzyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 776797
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(n1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C28H31N3O3/c1-20(2)31-18-24(27(33)29-17-21-9-5-3-6-10-21)26(32)25(19-31)28(34)30-15-13-23(14-16-30)22-11-7-4-8-12-22/h3-12,18-20,23H,13-17H2,1-2H3,(H,29,33)
• InChIKey: INVFOVSVOQVLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.173199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6574733
• LogD (pH = 7.4): 3.657474
• Log P: 3.657474
• 摩尔折射率: 133.9598 cm^3
• 极化性: 51.071617 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -7.53
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5