1-[(8-methoxyquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 416244
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H25N3O2/c1-16-6-9-20(23-14-16)22(26)10-12-25(13-11-22)15-18-8-7-17-4-3-5-19(27-2)21(17)24-18/h3-9,14,26H,10-13,15H2,1-2H3
• InChIKey: NEIHQFVOPKRZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxyquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(8-methoxyquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(8-methoxyquinolin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.885164
• LogD (pH = 7.4): 2.4114902
• Log P: 2.6439986
• 摩尔折射率: 105.2018 cm^3
• 极化性: 42.4138 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.55
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4