N-methyl-4-oxo-1-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 408135
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H30N4O3/c1-28-26(33)22-18-30(15-8-11-20-9-3-2-4-10-20)19-23(25(22)32)27(34)31-16-6-5-13-24(31)21-12-7-14-29-17-21/h2-4,7,9-10,12,14,17-19,24H,5-6,8,11,13,15-16H2,1H3,(H,28,33)
• InChIKey: RDOZLNLIMQCFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.229867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.694478
• LogD (pH = 7.4): 2.7621126
• Log P: 2.7630656
• 摩尔折射率: 131.6307 cm^3
• 极化性: 50.094875 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.03
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7