1-[(8-methoxyquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 578485
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-26-19-7-4-6-17-8-9-18(22-20(17)19)14-24-13-5-10-21(25,16-24)15-23-11-2-3-12-23/h4,6-9,25H,2-3,5,10-16H2,1H3
• InChIKey: ZRDYQZOGRFKQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxyquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(8-methoxyquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(8-methoxyquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.04092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0246677
• LogD (pH = 7.4): -0.38066885
• Log P: 2.119771
• 摩尔折射率: 103.4162 cm^3
• 极化性: 41.96319 Å^3
• 极化表面积: 48.83 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: 2.06
• LOG S: -2.54
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5