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

• ChemBase编号: 571637
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H32N4O3S/c30-23-21(24(31)26-18-5-2-1-3-6-18)16-29(19-8-9-19)17-22(23)25(32)28-12-10-27(11-13-28)15-20-7-4-14-33-20/h4,7,14,16-19H,1-3,5-6,8-13,15H2,(H,26,31)
• InChIKey: FIPZLRNUYRDEGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7882941
• LogD (pH = 7.4): 2.6056972
• Log P: 2.637738
• 摩尔折射率: 129.1722 cm^3
• 极化性: 49.42938 Å^3
• 极化表面积: 72.96 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: 1.5
• LOG S: -5.1
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6