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

• ChemBase编号: 539969
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-8-4-5-9-20(19)27-18-12-14-26(15-13-18)16-22-24-21(25-28-22)11-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2
• InChIKey: HJUVEQYULNSTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(2-chlorophenoxy)-1-{[3-(2-phenylethyl)-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): 3.8468738
• LogD (pH = 7.4): 4.78205
• Log P: 4.826487
• 摩尔折射率: 111.2801 cm^3
• 极化性: 42.55954 Å^3
• 极化表面积: 51.39 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: 4.1
• LOG S: -5.04
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7