N-benzyl-1-cyclopropyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 672093
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H29N3O3/c32-26-24(27(33)29-17-20-7-3-1-4-8-20)18-31(23-11-12-23)19-25(26)28(34)30-15-13-22(14-16-30)21-9-5-2-6-10-21/h1-10,18-19,22-23H,11-17H2,(H,29,33)
• InChIKey: WAYQZXLZQXRXIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.349655
• LogD (pH = 7.4): 3.3496556
• Log P: 3.3496556
• 摩尔折射率: 132.0036 cm^3
• 极化性: 50.34147 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: 1.94
• LOG S: -7.42
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6