1-cyclohexyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 329156
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(17-8-6-16(7-9-17)19-10-11-21-22-19)24-14-12-23(13-15-24)18-4-2-1-3-5-18/h6-11,18H,1-5,12-15H2,(H,21,22)
• InChIKey: PAUAIYSCKONVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-cyclohexyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75950474
• LogD (pH = 7.4): 2.5267682
• Log P: 3.254888
• 摩尔折射率: 100.4457 cm^3
• 极化性: 39.419235 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3