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

• ChemBase编号: 719708
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1c(noc1CNC1CCN(c2c(c(ccc2)C)C)CC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C18H26N4OS/c1-13-5-4-6-16(14(13)2)22-9-7-15(8-10-22)19-11-18-20-17(12-24-3)21-23-18/h4-6,15,19H,7-12H2,1-3H3
• InChIKey: MUTRVCPHANYGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.864598
• LogD (pH = 7.4): 3.3733673
• Log P: 3.5778134
• 摩尔折射率: 102.3857 cm^3
• 极化性: 38.28812 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.02
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6