1-(2-phenoxyethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 792940
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-22(19-8-6-18(7-9-19)21-10-11-23-24-21)26-14-12-25(13-15-26)16-17-28-20-4-2-1-3-5-20/h1-11H,12-17H2,(H,23,24)
• InChIKey: POWXRKILZGLHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-(2-phenoxyethyl)-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): 1.9821578
• LogD (pH = 7.4): 3.0378575
• Log P: 3.099667
• 摩尔折射率: 109.9837 cm^3
• 极化性: 43.05015 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6