2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 531803
• 分子式: C28H45N3O3
• 平均质量: 471.6752
• 单一同位素质量: 471.34609232
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C28H45N3O3/c1-22-19-25(32)26(24(31(22)17-18-34-2)20-23-11-5-6-12-23)27(33)29-21-28(13-7-3-8-14-28)30-15-9-4-10-16-30/h19,23H,3-18,20-21H2,1-2H3,(H,29,33)
• InChIKey: FLZHEIXIHJVQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.591166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1258321
• LogD (pH = 7.4): 2.7509267
• Log P: 4.2895174
• 摩尔折射率: 140.5243 cm^3
• 极化性: 53.53628 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.61
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8