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

• ChemBase编号: 829032
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H26N2O3/c1-14(2)21-9-8-20(12-16(21)7-10-22)11-15-13-24-18-6-4-3-5-17(18)19(15)23/h3-6,13-14,16,22H,7-12H2,1-2H3
• InChIKey: MNSDCAOLNVEVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0571339
• LogD (pH = 7.4): 0.7165633
• Log P: 1.5431337
• 摩尔折射率: 95.1921 cm^3
• 极化性: 36.96775 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -0.77
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4