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

• ChemBase编号: 825716
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: n1c(noc1CN1CC(CS(=O)(=O)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-24(21,22)11-12-3-2-8-20(9-12)10-15-18-16(19-23-15)13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: SMSFGIUDFMKNQV-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}-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methanesulfonylmethyl)piperidine
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6304783
• LogD (pH = 7.4): 2.0800314
• Log P: 2.0902066
• 摩尔折射率: 105.3919 cm^3
• 极化性: 37.330883 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 2.68
• LOG S: -3.18
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5