N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 754488
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C11H19N5O2/c1-8-12-10(14-15(8)2)13-11(18)16-5-3-4-9(6-16)7-17/h9,17H,3-7H2,1-2H3,(H,13,14,18)
• InChIKey: FIPHVQDDDWOEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3118297
• LogD (pH = 7.4): -0.31185213
• Log P: -0.31182897
• 摩尔折射率: 80.2988 cm^3
• 极化性: 24.98715 Å^3
• 极化表面积: 83.28 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: -0.73
• LOG S: -1.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2