4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 368346
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CN(Cc2c(c(OC)ccc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H24N2O4/c1-24-17-8-5-7-16(12-17)22-11-10-21(14-19(22)23)13-15-6-4-9-18(25-2)20(15)26-3/h4-9,12H,10-11,13-14H2,1-3H3
• InChIKey: BAKLSBUFYVMBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2,3-dimethoxybenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8342067
• LogD (pH = 7.4): 2.0430224
• Log P: 2.0464551
• 摩尔折射率: 99.4991 cm^3
• 极化性: 38.675888 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6