1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 468393
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H20ClFN4O/c18-15-10-14(4-5-16(15)19)22-6-8-23(9-7-22)17(24)3-1-2-13-11-20-21-12-13/h4-5,10-12H,1-3,6-9H2,(H,20,21)
• InChIKey: VYEPWZIDCCZZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(3-chloro-4-fluorophenyl)-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): 2.9295464
• LogD (pH = 7.4): 2.9297092
• Log P: 2.9297113
• 摩尔折射率: 93.4404 cm^3
• 极化性: 34.696987 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5