1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 844638
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCN(C(=O)CC(C)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)14-19(24)22-10-12-23(13-11-22)20(25)18-7-5-6-17(15-18)8-9-21(3,4)26/h5-7,15-16,26H,8-14H2,1-4H3
• InChIKey: XUIUHWIGBWDUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-3-methylbutan-1-one
• 别名: 2-methyl-4-(3-{[4-(3-methylbutanoyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4404073
• LogD (pH = 7.4): 2.4404075
• Log P: 2.4404075
• 摩尔折射率: 104.2565 cm^3
• 极化性: 39.96307 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6