4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 793767
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(=O)N(CCN(C1C)Cc1c(OCCO)cccc1)c1ccc(cc1)OC
• Canonical SMILES: OCCOc1ccccc1CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O4/c1-16-21(25)23(18-7-9-19(26-2)10-8-18)12-11-22(16)15-17-5-3-4-6-20(17)27-14-13-24/h3-10,16,24H,11-15H2,1-2H3
• InChIKey: QJIQCTLNYHXNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[2-(2-hydroxyethoxy)benzyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.102004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5815635
• LogD (pH = 7.4): 2.0710692
• Log P: 2.0827887
• 摩尔折射率: 103.8221 cm^3
• 极化性: 40.457825 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: 1.87
• LOG S: -3.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7