1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 462820
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c12c(c(cc(n1)NCCN1CCC(CC1)O)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)cc2c1nc(NCCN1CCC(CC1)O)cc2C
• InChI: InChI=1S/C19H27N3O3/c1-13-10-18(20-6-9-22-7-4-14(23)5-8-22)21-19-16(13)11-15(24-2)12-17(19)25-3/h10-12,14,23H,4-9H2,1-3H3,(H,20,21)
• InChIKey: YSCZZQVZRFMLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-4-ol
• 别名: 1-{2-[(6,8-dimethoxy-4-methylquinolin-2-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0689055
• LogD (pH = 7.4): 0.7084205
• Log P: 1.7329191
• 摩尔折射率: 100.1976 cm^3
• 极化性: 39.18614 Å^3
• 极化表面积: 66.85 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.22
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 6