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

• ChemBase编号: 400149
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C26H36N4O3S/c1-19(2)30-17-22(25(32)27-20-8-5-3-4-6-9-20)24(31)23(18-30)26(33)29-13-11-28(12-14-29)16-21-10-7-15-34-21/h7,10,15,17-20H,3-6,8-9,11-14,16H2,1-2H3,(H,27,32)
• InChIKey: JPPMOYSDWHFCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.281868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5406811
• LogD (pH = 7.4): 3.3580842
• Log P: 3.390125
• 摩尔折射率: 135.7294 cm^3
• 极化性: 51.98932 Å^3
• 极化表面积: 72.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.37
• 极化表面积: 74.65 Å^2