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

• ChemBase编号: 498384
• 分子式: C20H19ClFN3O2
• 平均质量: 387.8351632
• 单一同位素质量: 387.11498276
• SMILES: n1c(noc1CN1CCC(Oc2c(F)cccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C20H19ClFN3O2/c21-15-5-3-4-14(12-15)20-23-19(27-24-20)13-25-10-8-16(9-11-25)26-18-7-2-1-6-17(18)22/h1-7,12,16H,8-11,13H2
• InChIKey: HRJRPVYHYUZJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2510524
• LogD (pH = 7.4): 4.4888015
• Log P: 4.5904408
• 摩尔折射率: 112.9603 cm^3
• 极化性: 39.379147 Å^3
• 极化表面积: 51.39 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: 4.16
• LOG S: -4.59
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5