3-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 619897
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C16H20N4O2/c1-11-8-13-14(5-2-6-15(13)19-18-11)17-16(22)20-7-3-4-12(9-20)10-21/h2,5-6,8,12,21H,3-4,7,9-10H2,1H3,(H,17,22)
• InChIKey: HAPUTWLRMCKLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.534376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.451348
• LogD (pH = 7.4): 0.45419523
• Log P: 0.45423472
• 摩尔折射率: 86.2107 cm^3
• 极化性: 32.93386 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.59
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2