1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 1715
• 分子式: C26H22Cl2F2N2O
• 平均质量: 487.3684864
• 单一同位素质量: 486.10772513
• SMILES: Fc1ccc(c(F)c1)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
• InChI: InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
• InChIKey: VXIYTVJEIXMAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinolin-2-one
• 别名: 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One

登记号

• PubChem SID: 46505375; 160965171
• PubChem CID: 447725

理论计算性质

JChem

• Acid pKa: 19.584743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0635536
• LogD (pH = 7.4): 3.737437
• Log P: 6.2844267
• 摩尔折射率: 127.679 cm^3
• 极化性: 49.85015 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.52
• LOG S: -6.6
• 溶解度: 1.22e-04 g/l

详细说明

DrugBank - DB01948

Drug information: experimental