4-[3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethylpiperazin-2-one

• ChemBase编号: 670818
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CC(c2c(O)cccc2)c2ccc(cc2)O)C(C(=O)NCC1)(C)C
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1O)CC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2)20(27)22-11-12-23(21)19(26)13-17(14-7-9-15(24)10-8-14)16-5-3-4-6-18(16)25/h3-10,17,24-25H,11-13H2,1-2H3,(H,22,27)
• InChIKey: FYKWHPYSNZECJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethylpiperazin-2-one
• 别名: 4-[3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanoyl]-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.08177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2342734
• LogD (pH = 7.4): 2.2254527
• Log P: 2.2343867
• 摩尔折射率: 102.2293 cm^3
• 极化性: 39.395294 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 2.15
• LOG S: -2.66
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4