4-[(3-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 370729
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(CC1(C)C)Cc1cc(O)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C20H24N2O3/c1-20(2)14-21(12-15-5-4-6-17(23)11-15)13-19(24)22(20)16-7-9-18(25-3)10-8-16/h4-11,23H,12-14H2,1-3H3
• InChIKey: LGUGSRRAQNBYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-[(3-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(3-hydroxybenzyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.416428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9956243
• LogD (pH = 7.4): 2.7258928
• Log P: 2.755384
• 摩尔折射率: 97.6106 cm^3
• 极化性: 37.923702 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.44
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3