4-[(3,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 541109
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CN(Cc2cc(cc(c2)OC)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C20H24N2O4/c1-24-17-6-4-5-16(11-17)22-8-7-21(14-20(22)23)13-15-9-18(25-2)12-19(10-15)26-3/h4-6,9-12H,7-8,13-14H2,1-3H3
• InChIKey: MROURUQVMIAXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(3,5-dimethoxybenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527851
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7859243
• LogD (pH = 7.4): 2.0419831
• Log P: 2.0464551
• 摩尔折射率: 99.4991 cm^3
• 极化性: 38.674175 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: 2.41
• LOG S: -3.86
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6