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

• ChemBase编号: 439322
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: n1c(noc1CN1C(C)CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCCC1C
• InChI: InChI=1S/C15H18ClN3O/c1-11-4-2-3-9-19(11)10-14-17-15(18-20-14)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3
• InChIKey: VUPHNSBBVBRLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7549461
• LogD (pH = 7.4): 3.4872718
• Log P: 4.0173383
• 摩尔折射率: 91.3205 cm^3
• 极化性: 31.268812 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3