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

• ChemBase编号: 831253
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2/c17-14-4-2-1-3-13(14)9-15-18-16(22-19-15)10-20-7-5-12(11-21)6-8-20/h1-4,12,21H,5-11H2
• InChIKey: PAIOUHGNWUEYKC-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-4-yl]methanol
• IUPAC传统名: [1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• 别名: (1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2474996
• LogD (pH = 7.4): 2.4513783
• Log P: 2.543944
• 摩尔折射率: 87.2372 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