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

• ChemBase编号: 629625
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CC(c2c(O)cccc2)c2cc(Cl)ccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1O)CC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C21H23ClN2O3/c1-21(2)20(27)23-10-11-24(21)19(26)13-17(14-6-5-7-15(22)12-14)16-8-3-4-9-18(16)25/h3-9,12,17,25H,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: ZMPNLHRWXFNBKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.292479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.141927
• LogD (pH = 7.4): 3.1365025
• Log P: 3.1419966
• 摩尔折射率: 105.0532 cm^3
• 极化性: 40.658604 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: 3.53
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4