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

• ChemBase编号: 648856
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CC(c2cc(Cl)ccc2)c2cc(O)ccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: Oc1cccc(c1)C(c1cccc(c1)Cl)CC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C21H23ClN2O3/c1-21(2)20(27)23-9-10-24(21)19(26)13-18(14-5-3-7-16(22)11-14)15-6-4-8-17(25)12-15/h3-8,11-12,18,25H,9-10,13H2,1-2H3,(H,23,27)
• InChIKey: RETUJILRKABBCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1419468
• LogD (pH = 7.4): 3.1380649
• Log P: 3.1419966
• 摩尔折射率: 105.0532 cm^3
• 极化性: 40.658447 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4