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

• ChemBase编号: 378751
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)(C(=O)N)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C20H26ClN5O2/c21-16-6-4-5-15(13-16)18-23-17(28-24-18)14-25-11-7-20(8-12-25,19(22)27)26-9-2-1-3-10-26/h4-6,13H,1-3,7-12,14H2,(H2,22,27)
• InChIKey: XWVHNJKFVJOTHP-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-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.778297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85448694
• LogD (pH = 7.4): 1.1903927
• Log P: 2.4064326
• 摩尔折射率: 120.2994 cm^3
• 极化性: 42.497303 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5