methyl 4-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]benzoate

• ChemBase编号: 638526
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H22N2O4/c1-14-17(4-3-5-18(14)23)19(24)22-12-10-21(11-13-22)16-8-6-15(7-9-16)20(25)26-2/h3-9,23H,10-13H2,1-2H3
• InChIKey: IDWAEBDTWXAOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(3-hydroxy-2-methylbenzoyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• Acid pKa: 9.277029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2227063
• LogD (pH = 7.4): 3.2171187
• Log P: 3.222811
• 摩尔折射率: 100.5258 cm^3
• 极化性: 37.333424 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.94
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4