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

• ChemBase编号: 421487
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c(noc1CN1CCC(Oc2cc(Cl)ccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2/c21-16-7-4-8-18(13-16)25-17-9-11-24(12-10-17)14-19-22-20(23-26-19)15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2
• InChIKey: DASUGYPPEARLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenoxy)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(3-chlorophenoxy)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(3-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): 2.9826972
• LogD (pH = 7.4): 4.3120575
• Log P: 4.44347
• 摩尔折射率: 112.7439 cm^3
• 极化性: 39.695786 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: 4.21
• LOG S: -4.09
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5