1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 831965
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26FN5/c1-25-15-17(21(24-25)19-8-2-3-9-20(19)22)16-26-12-5-4-7-18(26)10-14-27-13-6-11-23-27/h2-3,6,8-9,11,13,15,18H,4-5,7,10,12,14,16H2,1H3
• InChIKey: WGJCPPUHJAPKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52780783
• LogD (pH = 7.4): 2.1311383
• Log P: 3.7179542
• 摩尔折射率: 128.1547 cm^3
• 极化性: 41.353226 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.56
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6