1-(piperidin-1-yl)-2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 770334
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(25-10-2-1-3-11-25)16-24-12-14-26(15-13-24)21(28)18-6-4-17(5-7-18)19-8-9-22-23-19/h4-9H,1-3,10-16H2,(H,22,23)
• InChIKey: DSYJWMZEMGTJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}ethanone
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0405211
• LogD (pH = 7.4): 1.4166791
• Log P: 1.4243765
• 摩尔折射率: 109.2737 cm^3
• 极化性: 42.44927 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.04
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4