2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(quinolin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 836708
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-16-11-22(28)23(21(27(16)2)13-17-7-3-4-8-17)24(29)26-15-18-12-19-9-5-6-10-20(19)25-14-18/h5-6,9-12,14,17H,3-4,7-8,13,15H2,1-2H3,(H,26,29)
• InChIKey: APOHTVLPROPHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(quinolin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(quinolin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(3-quinolinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.253833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6071742
• LogD (pH = 7.4): 3.6263206
• Log P: 3.626571
• 摩尔折射率: 116.9498 cm^3
• 极化性: 45.060444 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.96
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5