1-cyclohexyl-N-methyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 395838
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C1CCCCC1
• InChI: InChI=1S/C23H30N4O3S/c1-24-22(29)19-15-27(17-6-3-2-4-7-17)16-20(21(19)28)23(30)26-11-9-25(10-12-26)14-18-8-5-13-31-18/h5,8,13,15-17H,2-4,6-7,9-12,14H2,1H3,(H,24,29)
• InChIKey: PKDKIWCZFYQGEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3227298
• LogD (pH = 7.4): 2.1401324
• Log P: 2.1721733
• 摩尔折射率: 121.961 cm^3
• 极化性: 46.47757 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.41
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5