1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 348368
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CSC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3OS/c1-23-11-16(22)21-8-2-3-13(10-21)17-15(9-19-20-17)12-4-6-14(18)7-5-12/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: CSYYKUSHSFHMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.279477
• LogD (pH = 7.4): 2.2795422
• Log P: 2.2795432
• 摩尔折射率: 92.4208 cm^3
• 极化性: 36.00483 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4