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

• ChemBase编号: 382148
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CSC)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCc1nc(nn1c1ccc2c(c1)OCO2)CC1CCN(CC1)C
• InChI: InChI=1S/C18H24N4O2S/c1-21-7-5-13(6-8-21)9-17-19-18(11-25-2)22(20-17)14-3-4-15-16(10-14)24-12-23-15/h3-4,10,13H,5-9,11-12H2,1-2H3
• InChIKey: RJMPSUYPVMQOSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3119211
• LogD (pH = 7.4): 1.3768865
• Log P: 2.8992527
• 摩尔折射率: 101.2074 cm^3
• 极化性: 39.336628 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: 3.21
• LOG S: -3.56
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5