2-({[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 527356
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)CNCc1nc2c(c(c1)O)cc(cc2)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N3O2/c1-14-2-5-19-18(10-14)20(25)11-17(23-19)13-22-12-15-6-8-24(9-7-15)21(26)16-3-4-16/h2,5,10-11,15-16,22H,3-4,6-9,12-13H2,1H3,(H,23,25)
• InChIKey: NGZZOEDIDOPKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-[({[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.251693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25669828
• LogD (pH = 7.4): 1.4433393
• Log P: 2.3546534
• 摩尔折射率: 101.6667 cm^3
• 极化性: 40.85355 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: 2.85
• LOG S: -4.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5