4-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one

• ChemBase编号: 441491
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(CC1(C)C)Cc1cc2c(OCO2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-21(2)13-22(11-15-4-9-18-19(10-15)27-14-26-18)12-20(24)23(21)16-5-7-17(25-3)8-6-16/h4-10H,11-14H2,1-3H3
• InChIKey: KXOVJWFLUXFAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-6,6-dimethylpiperazin-2-one
• 别名: 4-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-6,6-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.493746
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.026351
• LogD (pH = 7.4): 2.6632936
• Log P: 2.6821828
• 摩尔折射率: 101.3966 cm^3
• 极化性: 39.785362 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -1.7
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3