N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 623589
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C29H35N3O2/c1-22-20-27(33)28(29(34)31-25-12-8-3-2-4-9-13-25)26(15-14-23-10-6-5-7-11-23)32(22)21-24-16-18-30-19-17-24/h5-7,10-11,16-20,25H,2-4,8-9,12-15,21H2,1H3,(H,31,34)
• InChIKey: RDKUMHWQPUMWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.291607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.338833
• LogD (pH = 7.4): 5.360737
• Log P: 5.3610253
• 摩尔折射率: 139.2344 cm^3
• 极化性: 52.583256 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.62
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7