3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 447668
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C24H28N2O3/c27-15-11-21-17-25(13-14-26(21)12-10-19-6-2-1-3-7-19)16-20-18-29-23-9-5-4-8-22(23)24(20)28/h1-9,18,21,27H,10-17H2
• InChIKey: XXRYJRJXQPKROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}chromen-4-one
• 别名: 3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3843306
• LogD (pH = 7.4): 2.1391478
• Log P: 2.782885
• 摩尔折射率: 115.3923 cm^3
• 极化性: 44.65301 Å^3
• 极化表面积: 53.01 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: 3.33
• LOG S: -2.27
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7