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

• ChemBase编号: 771186
• 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)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-5-6-7-18-20(25)22(4)14-15-23(18)19(24)17-10-8-16(9-11-17)12-13-21(2,3)26/h8-11,18,26H,5-7,12-15H2,1-4H3
• InChIKey: ZRVCCFWMNQIQNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8615618
• LogD (pH = 7.4): 2.8615618
• Log P: 2.8615618
• 摩尔折射率: 104.1098 cm^3
• 极化性: 39.962936 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7