1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 576798
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23FN4O/c19-17-5-1-3-15(11-17)14-22-7-9-23(10-8-22)18(24)6-2-4-16-12-20-21-13-16/h1,3,5,11-13H,2,4,6-10,14H2,(H,20,21)
• InChIKey: KUJWEHRFBOFRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.271301
• LogD (pH = 7.4): 2.123681
• Log P: 2.1590195
• 摩尔折射率: 92.7497 cm^3
• 极化性: 34.96863 Å^3
• 极化表面积: 52.23 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: 1.93
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6