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

• ChemBase编号: 330723
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(O)(C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H23N5O2/c1-9-14-11(16-17(9)4)15-12(19)18-7-5-6-10(8-18)13(2,3)20/h10,20H,5-8H2,1-4H3,(H,15,16,19)
• InChIKey: LRLGGAPVMPHLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.651034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.385322
• LogD (pH = 7.4): 0.38529956
• Log P: 0.38532272
• 摩尔折射率: 89.3558 cm^3
• 极化性: 28.642727 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: 0.64
• LOG S: -1.8
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 2