2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 511135
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: Cn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-18-16-23(30)24(22(29(18)2)17-19-8-6-7-9-19)26(31)28-25(20-10-4-3-5-11-20)21-12-14-27-15-13-21/h3-5,10-16,19,25H,6-9,17H2,1-2H3,(H,28,31)
• InChIKey: LRAGVYLCZKSCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-[phenyl(pyridin-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-[phenyl(4-pyridinyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 极化性: 47.123436 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.903592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.929202
• LogD (pH = 7.4): 4.0339203
• Log P: 4.035484
• 摩尔折射率: 125.1544 cm^3

Provided by Chembridge

• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.53