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

• ChemBase编号: 642047
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-19-10-11-20(13-16(19)21)17(22)15-7-5-6-14(12-15)8-9-18(2,3)23/h5-7,12,23H,4,8-11,13H2,1-3H3
• InChIKey: LHGQEXDJVBREBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2379458
• LogD (pH = 7.4): 1.2379459
• Log P: 1.2379459
• 摩尔折射率: 90.6385 cm^3
• 极化性: 34.444805 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: 0.26
• LOG S: -3.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5