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

• ChemBase编号: 863960
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H21ClN4O/c21-16-8-2-1-7-15(16)13-19-23-20(26-24-19)14-25-12-6-4-10-18(25)17-9-3-5-11-22-17/h1-3,5,7-9,11,18H,4,6,10,12-14H2
• InChIKey: ITESEGOBVXYTCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9547694
• LogD (pH = 7.4): 4.385994
• Log P: 4.3955173
• 摩尔折射率: 102.5157 cm^3
• 极化性: 39.195847 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 3.56
• LOG S: -3.84
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5