N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 862688
• 分子式: C26H34N4O4S
• 平均质量: 498.63756
• 单一同位素质量: 498.23007659
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C26H34N4O4S/c1-18(2)30-16-20(24(32)27-19-8-5-3-4-6-9-19)23(31)21(17-30)25(33)28-11-13-29(14-12-28)26(34)22-10-7-15-35-22/h7,10,15-19H,3-6,8-9,11-14H2,1-2H3,(H,27,32)
• InChIKey: UBPMUTBKVJHNRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.308431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7467198
• LogD (pH = 7.4): 2.7467206
• Log P: 2.7467206
• 摩尔折射率: 136.0585 cm^3
• 极化性: 51.513645 Å^3
• 极化表面积: 90.03 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: 1.56
• LOG S: -6.13
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4