N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 516296
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C14H25N5O2/c1-5-11-15-12(17-18(11)4)16-13(20)19-8-6-7-10(9-19)14(2,3)21/h10,21H,5-9H2,1-4H3,(H,16,17,20)
• InChIKey: SYKJMUFLFRZVQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6497965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.085858
• LogD (pH = 7.4): 1.0858353
• Log P: 1.0858586
• 摩尔折射率: 93.9827 cm^3
• 极化性: 30.473137 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: 1.17
• LOG S: -2.35
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3