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

• ChemBase编号: 786787
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(noc1CNC1CCN(c2c(c(ccc2)C)C)CC1)c1cnccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-15-5-3-7-19(16(15)2)26-11-8-18(9-12-26)23-14-20-24-21(25-27-20)17-6-4-10-22-13-17/h3-7,10,13,18,23H,8-9,11-12,14H2,1-2H3
• InChIKey: CCHIVMTXDYSKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5829391
• LogD (pH = 7.4): 3.2653608
• Log P: 3.6356611
• 摩尔折射率: 118.5353 cm^3
• 极化性: 40.93476 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.68
• LOG S: -3.13
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5