4-[2-(3-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 865725
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CN(CC1)CCOc1cc(OC)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C20H24N2O4/c1-24-16-6-5-7-17(14-16)26-13-12-21-10-11-22(20(23)15-21)18-8-3-4-9-19(18)25-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: ZUDSEQLVPOFBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[2-(3-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.492813
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.796226
• LogD (pH = 7.4): 2.11759
• Log P: 2.1237028
• 摩尔折射率: 98.9755 cm^3
• 极化性: 38.680134 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7