3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 374400
• 分子式: C22H25FN4S
• 平均质量: 396.5241032
• 单一同位素质量: 396.17839604
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C22H25FN4S/c1-26-21(24-25-22(26)28-16-18-6-3-2-4-7-18)19-8-5-13-27(15-19)14-17-9-11-20(23)12-10-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3
• InChIKey: SISGGTJXQMTXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(4-fluorophenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2102296
• LogD (pH = 7.4): 3.9751742
• Log P: 4.6839356
• 摩尔折射率: 115.8617 cm^3
• 极化性: 43.537674 Å^3
• 极化表面积: 33.95 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: 3.38
• LOG S: -6.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6