N-methyl-4-oxo-1-(2-phenylethyl)-5-(3-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 318242
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-28-26(32)23-18-29(16-14-20-9-4-2-5-10-20)19-24(25(23)31)27(33)30-15-8-13-22(17-30)21-11-6-3-7-12-21/h2-7,9-12,18-19,22H,8,13-17H2,1H3,(H,28,32)
• InChIKey: QIKJRAOCTNJTMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2507052
• LogD (pH = 7.4): 3.250706
• Log P: 3.250706
• 摩尔折射率: 129.4704 cm^3
• 极化性: 49.154095 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: 1.87
• LOG S: -7.0
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6