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

• ChemBase编号: 753784
• 分子式: C22H25FN4S
• 平均质量: 396.5241032
• 单一同位素质量: 396.17839604
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C22H25FN4S/c1-26-21(24-25-22(26)28-16-17-7-3-2-4-8-17)19-10-6-12-27(15-19)14-18-9-5-11-20(23)13-18/h2-5,7-9,11,13,19H,6,10,12,14-16H2,1H3
• InChIKey: AJJRNHQGIVTPMV-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-[(3-fluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.225711
• LogD (pH = 7.4): 3.9888647
• Log P: 4.6839356
• 摩尔折射率: 115.8617 cm^3
• 极化性: 43.53766 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