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

• ChemBase编号: 362400
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c(noc1CN1CCC(Oc2c(Cl)cccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c21-17-8-4-5-9-18(17)25-16-10-12-24(13-11-16)14-19-22-20(23-26-19)15-6-2-1-3-7-15/h1-9,16H,10-14H2
• InChIKey: VABOSXGXINNNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(2-chlorophenoxy)-1-[(3-phenyl-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): 3.01982
• LogD (pH = 7.4): 4.3218455
• Log P: 4.44347
• 摩尔折射率: 112.7439 cm^3
• 极化性: 39.713478 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: 3.98
• LOG S: -4.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5