4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 661600
• 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)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-13-16(21)19(4)10-11-20(13)17(22)15-7-5-6-14(12-15)8-9-18(2,3)23/h5-7,12-13,23H,8-11H2,1-4H3
• InChIKey: PEBCCZYUBZTPCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.449902
• LogD (pH = 7.4): 1.4499022
• Log P: 1.4499022
• 摩尔折射率: 90.3838 cm^3
• 极化性: 34.444775 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4