2-methylpropyl 4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxylate

• ChemBase编号: 763150
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)OCC(C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)OCC(C)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)10-22-15(21)19-6-4-12(5-7-19)8-13-16-17-14(9-20)18(13)3/h11-12,20H,4-10H2,1-3H3
• InChIKey: RTDNDDXLYUWRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxylate
• IUPAC传统名: 2-methylpropyl 4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxylate
• 别名: isobutyl 4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31229496
• LogD (pH = 7.4): 0.3125936
• Log P: 0.31259757
• 摩尔折射率: 84.6497 cm^3
• 极化性: 31.891846 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.79
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6