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

• ChemBase编号: 822081
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-16-18(23)20(4)12-13-21(16)17(22)15-8-6-14(7-9-15)10-11-19(2,3)24/h6-9,16,24H,5,10-13H2,1-4H3
• InChIKey: LRUUDVGRYHVRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9724245
• LogD (pH = 7.4): 1.9724245
• Log P: 1.9724245
• 摩尔折射率: 94.9078 cm^3
• 极化性: 36.28346 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: 0.75
• LOG S: -2.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5