1-(2,3-dimethylphenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine

• ChemBase编号: 667252
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(noc1CCNC1CCN(c2c(c(ccc2)C)C)CC1)c1cnccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-16-5-3-7-20(17(16)2)27-13-9-19(10-14-27)24-12-8-21-25-22(26-28-21)18-6-4-11-23-15-18/h3-7,11,15,19,24H,8-10,12-14H2,1-2H3
• InChIKey: NOKRKWYFNGHARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52348846
• LogD (pH = 7.4): 1.8100907
• Log P: 3.8264415
• 摩尔折射率: 123.2347 cm^3
• 极化性: 42.699154 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.1
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6