N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 709966
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccc2c(n1)c(O)c(cc2C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-12-14(2)20(26)19-17(13)7-8-18(23-19)21(27)24-11-5-4-6-16(24)9-10-22-15(3)25/h7-8,12,16,26H,4-6,9-11H2,1-3H3,(H,22,25)
• InChIKey: KAMMHACQXQZRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(8-hydroxy-5,7-dimethyl-2-quinolinyl)carbonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.623536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.529877
• LogD (pH = 7.4): 2.5274053
• Log P: 2.5299764
• 摩尔折射率: 104.6136 cm^3
• 极化性: 40.968323 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.52
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4