ethyl 4-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 575991
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)CC(c1c(O)cccc1)c1cc(O)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC(c1ccccc1O)c1cccc(c1)O
• InChI: InChI=1S/C22H26N2O5/c1-2-29-22(28)24-12-10-23(11-13-24)21(27)15-19(16-6-5-7-17(25)14-16)18-8-3-4-9-20(18)26/h3-9,14,19,25-26H,2,10-13,15H2,1H3
• InChIKey: UZZKEWDPEQAYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5596583
• LogD (pH = 7.4): 2.5503502
• Log P: 2.5597777
• 摩尔折射率: 108.8811 cm^3
• 极化性: 41.94212 Å^3
• 极化表面积: 90.31 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -5.18
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4