methyl 4-{4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 365406
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H22N2O4/c1-26-20(25)16-4-6-17(7-5-16)21-10-12-22(13-11-21)19(24)14-15-2-8-18(23)9-3-15/h2-9,23H,10-14H2,1H3
• InChIKey: AMZHVMKARCGPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(4-hydroxyphenyl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6894789
• LogD (pH = 7.4): 2.6861176
• Log P: 2.6895552
• 摩尔折射率: 99.536 cm^3
• 极化性: 37.61988 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5