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

• ChemBase编号: 789433
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H26FN3O/c21-19-10-8-16(9-11-19)6-7-17-4-2-12-24(15-17)20(25)5-1-3-18-13-22-23-14-18/h8-11,13-14,17H,1-7,12,15H2,(H,22,23)
• InChIKey: QZJZORBTXSUJMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 37.043915 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 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
• 可自由旋转的化学键: 7