1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 562494
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c2c(cc(C3(CCN(CC3)Cc3ncc(cc3)CC)O)cc2)ccc1C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H27N3O/c1-3-18-5-8-21(24-15-18)16-26-12-10-23(27,11-13-26)20-7-9-22-19(14-20)6-4-17(2)25-22/h4-9,14-15,27H,3,10-13,16H2,1-2H3
• InChIKey: NLWMBRAIQZZCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.009401
• LogD (pH = 7.4): 2.69177
• Log P: 2.9917583
• 摩尔折射率: 108.3031 cm^3
• 极化性: 43.531525 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.29
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4