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

• ChemBase编号: 676724
• 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)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-28-26(32)23-18-29(15-12-20-8-4-2-5-9-20)19-24(25(23)31)27(33)30-16-13-22(14-17-30)21-10-6-3-7-11-21/h2-11,18-19,22H,12-17H2,1H3,(H,28,32)
• InChIKey: ODBFJEVFLUYJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1727517
• LogD (pH = 7.4): 3.1727521
• Log P: 3.1727521
• 摩尔折射率: 129.5474 cm^3
• 极化性: 49.154263 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: 1.72
• LOG S: -6.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6