4-{5-[(2,4-difluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 440888
• 分子式: C18H24F2N4S
• 平均质量: 366.4717664
• 单一同位素质量: 366.16897423
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc(cc1F)F)C1CCN(CC1)C
• InChI: InChI=1S/C18H24F2N4S/c1-23-8-5-15(6-9-23)24-18(21-17(22-24)7-10-25-2)11-13-3-4-14(19)12-16(13)20/h3-4,12,15H,5-11H2,1-2H3
• InChIKey: KIIOZXDHGSRKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,4-difluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[(2,4-difluorophenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-{5-(2,4-difluorobenzyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48439035
• LogD (pH = 7.4): 2.2447731
• Log P: 3.4993453
• 摩尔折射率: 110.8876 cm^3
• 极化性: 37.23115 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.44
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6