N-[(6-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 401061
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c2c(nccc2)ccc1C)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1c(C)ccc2c1cccn2)CCCN1CCCCC1
• InChI: InChI=1S/C20H27N3O/c1-16-9-10-19-17(7-5-11-21-19)18(16)15-22-20(24)8-6-14-23-12-3-2-4-13-23/h5,7,9-11H,2-4,6,8,12-15H2,1H3,(H,22,24)
• InChIKey: AVHDVNNFYUBILS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(6-methyl-5-quinolinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.899213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55676764
• LogD (pH = 7.4): 0.7543232
• Log P: 2.8564754
• 摩尔折射率: 97.9631 cm^3
• 极化性: 39.172455 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6