2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide

• ChemBase编号: 347954
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(C(=O)NC2CC(=O)Nc3c2cccc3)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: O=C1CC(NC(=O)c2cc(Cl)ccc2OC2CCN(CC2)C(=O)C)c2c(N1)cccc2
• InChI: InChI=1S/C23H24ClN3O4/c1-14(28)27-10-8-16(9-11-27)31-21-7-6-15(24)12-18(21)23(30)26-20-13-22(29)25-19-5-3-2-4-17(19)20/h2-7,12,16,20H,8-11,13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: MCDFYELZMRMZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.3495655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7079283
• LogD (pH = 7.4): 1.707928
• Log P: 1.7079284
• 摩尔折射率: 118.3095 cm^3
• 极化性: 44.705505 Å^3
• 极化表面积: 87.74 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: 1.54
• LOG S: -5.02
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4