1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 603913
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H24ClN5O/c21-18-7-2-1-5-16(18)13-19-23-20(27-24-19)14-26-10-4-3-6-17(26)8-11-25-12-9-22-15-25/h1-2,5,7,9,12,15,17H,3-4,6,8,10-11,13-14H2
• InChIKey: AXFVPILXFDUDKV-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)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9017175
• LogD (pH = 7.4): 3.1168
• Log P: 3.5479121
• 摩尔折射率: 107.313 cm^3
• 极化性: 40.525837 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.18
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7