1-(6,8-dimethoxy-4-methylquinolin-2-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 460511
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(N2CC(CN3CCCC3)(O)CCC2)cc(c2c1c(cc(c2)OC)OC)C
• Canonical SMILES: COc1cc(OC)cc2c1nc(cc2C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-16-11-20(23-21-18(16)12-17(27-2)13-19(21)28-3)25-10-6-7-22(26,15-25)14-24-8-4-5-9-24/h11-13,26H,4-10,14-15H2,1-3H3
• InChIKey: MYUBPBLHVPNUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,8-dimethoxy-4-methylquinolin-2-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(6,8-dimethoxy-4-methylquinolin-2-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(6,8-dimethoxy-4-methylquinolin-2-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26151043
• LogD (pH = 7.4): 1.1387099
• Log P: 3.155154
• 摩尔折射率: 111.6422 cm^3
• 极化性: 43.98413 Å^3
• 极化表面积: 58.06 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.45
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 5