4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 497104
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-22(2,27)13-12-17-8-10-18(11-9-17)21(26)23-14-15-24(20(25)16-23)19-6-4-3-5-7-19/h3-11,27H,12-16H2,1-2H3
• InChIKey: BOSYTYSSWRAKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.258144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5390964
• LogD (pH = 7.4): 2.5390964
• Log P: 2.5390964
• 摩尔折射率: 105.6675 cm^3
• 极化性: 40.33563 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5