N-(3-methylcinnolin-5-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 580461
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C(=O)(N1CC(C(=O)c2sccc2)CCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C20H20N4O2S/c1-13-11-15-16(6-2-7-17(15)23-22-13)21-20(26)24-9-3-5-14(12-24)19(25)18-8-4-10-27-18/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,21,26)
• InChIKey: DMHKKEUBBUASFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylcinnolin-5-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methylcinnolin-5-yl)-3-(thiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(3-methylcinnolin-5-yl)-3-(2-thienylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.532303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5272696
• LogD (pH = 7.4): 2.5301168
• Log P: 2.5301561
• 摩尔折射率: 106.7021 cm^3
• 极化性: 40.63116 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3