1-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 369607
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl)O)C
• InChI: InChI=1S/C20H27ClN4O2/c1-14(2)11-19(26)15-7-9-24(10-8-15)20(27)18-13-25(23-22-18)12-16-5-3-4-6-17(16)21/h3-6,13-15,19,26H,7-12H2,1-2H3
• InChIKey: OMARKYVLARRDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.481936
• LogD (pH = 7.4): 3.481936
• Log P: 3.4819362
• 摩尔折射率: 117.8703 cm^3
• 极化性: 40.659298 Å^3
• 极化表面积: 71.25 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: 2.36
• LOG S: -5.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5