3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine

• ChemBase编号: 692624
• 分子式: C22H24ClFN4S
• 平均质量: 430.9691632
• 单一同位素质量: 430.13942369
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2c(F)cccc2Cl)CCC1)C
• Canonical SMILES: Fc1cccc(c1CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1)Cl
• InChI: InChI=1S/C22H24ClFN4S/c1-27-21(25-26-22(27)29-15-16-7-3-2-4-8-16)17-9-6-12-28(13-17)14-18-19(23)10-5-11-20(18)24/h2-5,7-8,10-11,17H,6,9,12-15H2,1H3
• InChIKey: AFASECDMYGMMLO-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-[(2-chloro-6-fluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2-chloro-6-fluorophenyl)methyl]piperidine
• 别名: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-chloro-6-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.630191
• LogD (pH = 7.4): 5.0927157
• Log P: 5.28798
• 摩尔折射率: 120.6665 cm^3
• 极化性: 45.416912 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -6.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6