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

• ChemBase编号: 343043
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H32N2O3/c1-15(2)14-22-12-13-23(16(3)19(22)24)20(25)18-8-6-17(7-9-18)10-11-21(4,5)26/h6-9,15-16,26H,10-14H2,1-5H3
• InChIKey: SOWGIQTVGHOUFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6942053
• LogD (pH = 7.4): 2.6942053
• Log P: 2.6942053
• 摩尔折射率: 104.128 cm^3
• 极化性: 39.96294 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: 1.63
• LOG S: -3.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6