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

• ChemBase编号: 405926
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)12-11-17-7-6-8-18(15-17)21(26)23-13-14-24(20(25)16-23)19-9-4-3-5-10-19/h6-8,15,19,27H,3-5,9-14,16H2,1-2H3
• InChIKey: ORJOTHQJIJMUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6804085
• LogD (pH = 7.4): 2.6804085
• Log P: 2.6804085
• 摩尔折射率: 106.9041 cm^3
• 极化性: 41.076912 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: 1.79
• LOG S: -3.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5