1-(3-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase编号: 741214
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c(CNc3nc4c(c(c3)C)cccc4OC)cccn2)CC(O)CCC1
• Canonical SMILES: COc1cccc2c1nc(NCc1cccnc1N1CCCC(C1)O)cc2C
• InChI: InChI=1S/C22H26N4O2/c1-15-12-20(25-21-18(15)8-3-9-19(21)28-2)24-13-16-6-4-10-23-22(16)26-11-5-7-17(27)14-26/h3-4,6,8-10,12,17,27H,5,7,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: SEPSRZSYXDEZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(8-methoxy-4-methylquinolin-2-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.749953
• LogD (pH = 7.4): 3.5140543
• Log P: 3.5386508
• 摩尔折射率: 112.6923 cm^3
• 极化性: 43.1411 Å^3
• 极化表面积: 70.51 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: 1.45
• LOG S: -3.2
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5