(1-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 858757
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12nc(cc(c1cc(c(c2)OC)OC)C)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H29N3O3/c1-14-9-20(21-6-8-23-7-4-5-15(12-23)13-24)22-17-11-19(26-3)18(25-2)10-16(14)17/h9-11,15,24H,4-8,12-13H2,1-3H3,(H,21,22)
• InChIKey: XJQYETOGFCNBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[(6,7-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6072346
• LogD (pH = 7.4): 0.79403937
• Log P: 2.2350767
• 摩尔折射率: 104.9168 cm^3
• 极化性: 41.024143 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.56
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 7