2-ethyl-6-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 749471
• 分子式: C25H35N3O2S
• 平均质量: 441.6293
• 单一同位素质量: 441.24499838
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: CCc1c(C(=O)NCC2(CCCC2)N2CCCCC2)c(=O)cc(n1Cc1cccs1)C
• InChI: InChI=1S/C25H35N3O2S/c1-3-21-23(22(29)16-19(2)28(21)17-20-10-9-15-31-20)24(30)26-18-25(11-5-6-12-25)27-13-7-4-8-14-27/h9-10,15-16H,3-8,11-14,17-18H2,1-2H3,(H,26,30)
• InChIKey: OXPMEUMTRDXHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3317289
• LogD (pH = 7.4): 3.030446
• Log P: 4.3722796
• 摩尔折射率: 129.8329 cm^3
• 极化性: 48.924553 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.77
• LOG S: -5.58
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6