3-(hydroxymethyl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 774799
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C13H23N5O2/c1-9(2)18-10(3)14-12(16-18)15-13(20)17-6-4-5-11(7-17)8-19/h9,11,19H,4-8H2,1-3H3,(H,15,16,20)
• InChIKey: WVPXSSOOHLBHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46155334
• LogD (pH = 7.4): 0.46153077
• Log P: 0.461554
• 摩尔折射率: 89.4662 cm^3
• 极化性: 28.642487 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.11
• LOG S: -2.65
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3