1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 363344
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C25H32N4O4S/c1-2-26-23(31)19-16-27(15-18-7-4-3-5-8-18)17-20(22(19)30)24(32)28-10-12-29(13-11-28)25(33)21-9-6-14-34-21/h6,9,14,16-18H,2-5,7-8,10-13,15H2,1H3,(H,26,31)
• InChIKey: CXURGHYVEDZWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.403654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2005892
• LogD (pH = 7.4): 2.2005897
• Log P: 2.2005897
• 摩尔折射率: 131.7695 cm^3
• 极化性: 49.680084 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.69
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5