2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 574825
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4OS/c1-2-16-20-18(22-21-16)25-12-17(24)23-9-3-4-14(11-23)10-13-5-7-15(19)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,20,21,22)
• InChIKey: BLHCRMMGSFCFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9029992
• LogD (pH = 7.4): 3.8476639
• Log P: 3.903766
• 摩尔折射率: 99.7768 cm^3
• 极化性: 37.415756 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6