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

• ChemBase编号: 373469
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CN(C(=O)CCc2c(OC)cccc2)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C23H28N2O4/c1-23(2)16-24(21(26)14-9-17-7-5-6-8-20(17)29-4)15-22(27)25(23)18-10-12-19(28-3)13-11-18/h5-8,10-13H,9,14-16H2,1-4H3
• InChIKey: MGICYWGGULPYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264083
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6826077
• LogD (pH = 7.4): 2.682608
• Log P: 2.682608
• 摩尔折射率: 111.0744 cm^3
• 极化性: 43.206245 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4