[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 573566
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2/c17-14-6-2-1-5-13(14)8-15-18-16(22-19-15)10-20-7-3-4-12(9-20)11-21/h1-2,5-6,12,21H,3-4,7-11H2
• InChIKey: IDURMONQMFKYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methanol
• 别名: (1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1521072
• LogD (pH = 7.4): 2.4641488
• Log P: 2.5892613
• 摩尔折射率: 87.1384 cm^3
• 极化性: 32.992207 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5