3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 368467
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cnc(cc1)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C13H19N3O2/c1-10-4-5-12(7-14-10)15-13(18)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H,15,18)
• InChIKey: DAQRIUABMRVDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.325195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.045736093
• LogD (pH = 7.4): 0.057174243
• Log P: 0.05867759
• 摩尔折射率: 70.2692 cm^3
• 极化性: 26.32385 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: 0.19
• LOG S: -2.49
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2