4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 696618
• 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(OCCO)cccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: OCCOc1ccccc1CN1CCN(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-18-8-6-17(7-9-18)22-11-10-21(15-20(22)24)14-16-4-2-3-5-19(16)26-13-12-23/h2-9,23H,10-15H2,1H3
• InChIKey: NGJTZRVHZMCUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[2-(2-hydroxyethoxy)benzyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.100565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1697035
• LogD (pH = 7.4): 1.5074581
• Log P: 1.5140244
• 摩尔折射率: 99.3282 cm^3
• 极化性: 38.617573 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7