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

• ChemBase编号: 350301
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-13-10-20-16-24(11-12-25(20)14-18-6-2-1-3-7-18)15-19-17-28-22-9-5-4-8-21(22)23(19)27/h1-9,17,20,26H,10-16H2
• InChIKey: AGMMJENMJLTEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31586692
• LogD (pH = 7.4): 2.020348
• Log P: 2.4942238
• 摩尔折射率: 110.6373 cm^3
• 极化性: 42.884422 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.02
• LOG S: -1.76
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6