1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 836866
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H26FN3O/c21-19-8-2-1-7-18(19)11-10-16-6-4-12-24(15-16)20(25)9-3-5-17-13-22-23-14-17/h1-2,7-8,13-14,16H,3-6,9-12,15H2,(H,22,23)
• InChIKey: WXJJVYGLGCSFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8255632
• LogD (pH = 7.4): 3.8257053
• Log P: 3.8257072
• 摩尔折射率: 97.9976 cm^3
• 极化性: 37.04566 Å^3
• 极化表面积: 48.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.09
• 极化表面积: 48.99 Å^2