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

• ChemBase编号: 664676
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H22ClN3O2/c22-18-8-6-17(7-9-18)21-23-20(27-24-21)14-25-12-10-19(11-13-25)26-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2
• InChIKey: PGNBAKCHVRSGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6581397
• LogD (pH = 7.4): 4.201027
• Log P: 4.4516015
• 摩尔折射率: 117.8478 cm^3
• 极化性: 41.549843 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.29
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6