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

• ChemBase编号: 579235
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H26FN5/c1-16-23-10-13-26(16)12-9-20-4-2-3-11-27(20)15-18-14-24-25-21(18)17-5-7-19(22)8-6-17/h5-8,10,13-14,20H,2-4,9,11-12,15H2,1H3,(H,24,25)
• InChIKey: ZOTBVPUHSZHSFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73496884
• LogD (pH = 7.4): 1.406778
• Log P: 3.3946888
• 摩尔折射率: 106.3275 cm^3
• 极化性: 41.35312 Å^3
• 极化表面积: 49.74 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: 2.6
• LOG S: -3.09
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6