N-(2-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 734428
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H24ClN3O2/c1-13(24)21-9-8-15-5-2-3-10-23(15)12-14-11-18(25)16-6-4-7-17(20)19(16)22-14/h4,6-7,11,15H,2-3,5,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: UTIDNYSOQQCCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.909842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0869576
• LogD (pH = 7.4): 2.332408
• Log P: 2.4462042
• 摩尔折射率: 98.8567 cm^3
• 极化性: 39.850334 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.81
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5