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

• ChemBase编号: 769414
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)CC
• InChI: InChI=1S/C23H31N3O2/c1-4-25(5-2)23(28)22-20(14-18-9-6-7-10-18)26(17(3)13-21(22)27)16-19-11-8-12-24-15-19/h8,11-13,15,18H,4-7,9-10,14,16H2,1-3H3
• InChIKey: ODBODXLJFWZLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.180629
• LogD (pH = 7.4): 3.188435
• Log P: 3.1885357
• 摩尔折射率: 115.2655 cm^3
• 极化性: 43.051388 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.46
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5