ethyl 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 645514
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-4-25-18(23)21-12-10-20(11-13-21)17(22)16-7-5-6-15(14-16)8-9-19(2,3)24/h5-7,14,24H,4,8-13H2,1-3H3
• InChIKey: XVUPGALMLRJKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9843829
• LogD (pH = 7.4): 1.984383
• Log P: 1.984383
• 摩尔折射率: 96.8522 cm^3
• 极化性: 36.993126 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.36
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6