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

• ChemBase编号: 556687
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C22H29ClN2O3/c23-17-6-7-21-20(12-17)22(27)16(15-28-21)13-24-9-10-25(19(14-24)8-11-26)18-4-2-1-3-5-18/h6-7,12,15,18-19,26H,1-5,8-11,13-14H2
• InChIKey: YEXOWZSOQNYHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}chromen-4-one
• 别名: 6-chloro-3-{[4-cyclohexyl-3-(2-hydroxyethyl)-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): 0.08604455
• LogD (pH = 7.4): 1.7616137
• Log P: 3.173066
• 摩尔折射率: 111.8437 cm^3
• 极化性: 43.628918 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: 3.89
• LOG S: -2.6
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5