2-(hydroxymethyl)-N-(quinolin-6-yl)piperidine-1-carboxamide

• ChemBase编号: 314016
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc2c(nccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H19N3O2/c20-11-14-5-1-2-9-19(14)16(21)18-13-6-7-15-12(10-13)4-3-8-17-15/h3-4,6-8,10,14,20H,1-2,5,9,11H2,(H,18,21)
• InChIKey: CIGRSRVJVQHAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-(quinolin-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-(quinolin-6-yl)piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-quinolin-6-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.367382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6665201
• LogD (pH = 7.4): 1.701975
• Log P: 1.7024486
• 摩尔折射率: 81.4169 cm^3
• 极化性: 32.054066 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2