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

• ChemBase编号: 729024
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H25ClN4O/c23-20-10-2-1-7-17(20)15-21-25-22(28-26-21)16-27-14-6-4-9-19(27)12-11-18-8-3-5-13-24-18/h1-3,5,7-8,10,13,19H,4,6,9,11-12,14-16H2
• InChIKey: BBGMVTDKNUNVNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7004945
• LogD (pH = 7.4): 4.380319
• Log P: 4.746596
• 摩尔折射率: 111.895 cm^3
• 极化性: 42.8029 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.05
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7