N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-4-(piperidin-1-yl)butanamide

• ChemBase编号: 429763
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(CC(=O)Nc2c1cccc2)NC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCCN1CCCCC1
• InChI: InChI=1S/C18H25N3O2/c22-17(9-6-12-21-10-4-1-5-11-21)20-16-13-18(23)19-15-8-3-2-7-14(15)16/h2-3,7-8,16H,1,4-6,9-13H2,(H,19,23)(H,20,22)
• InChIKey: MUWSVSRKYAWPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-4-(piperidin-1-yl)butanamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.521339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9643505
• LogD (pH = 7.4): -0.68057203
• Log P: 1.4212186
• 摩尔折射率: 91.6741 cm^3
• 极化性: 34.895653 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5