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

• ChemBase编号: 661876
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(SC)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H31N5S/c1-24-20(16-25-11-3-4-12-25)22-23-21(24)18-9-13-26(14-10-18)15-17-5-7-19(27-2)8-6-17/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: GJZZSQQKZMJVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.766744
• LogD (pH = 7.4): 1.4082137
• Log P: 2.5007417
• 摩尔折射率: 117.0749 cm^3
• 极化性: 44.280434 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.84
• LOG S: -3.43
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6