1-(2H-1,3-benzodioxol-4-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 789947
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c3OCOc3ccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C18H24N4O2S/c1-21-16(19-20-18(21)25-2)10-13-6-8-22(9-7-13)11-14-4-3-5-15-17(14)24-12-23-15/h3-5,13H,6-12H2,1-2H3
• InChIKey: JCGGHBJOYWVLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 1-(1,3-benzodioxol-4-ylmethyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.009583709
• LogD (pH = 7.4): 1.7638191
• Log P: 2.576466
• 摩尔折射率: 101.4795 cm^3
• 极化性: 38.606434 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 1.9
• LOG S: -2.44
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5