1-[(2,6-dimethylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 343203
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: n1c2c(cc(C3(CCN(Cc4c(cccc4C)C)CC3)O)cc2)ccc1C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1c(C)cccc1C
• InChI: InChI=1S/C24H28N2O/c1-17-5-4-6-18(2)22(17)16-26-13-11-24(27,12-14-26)21-9-10-23-20(15-21)8-7-19(3)25-23/h4-10,15,27H,11-14,16H2,1-3H3
• InChIKey: OOJWUIQAFXTUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7804667
• LogD (pH = 7.4): 2.303767
• Log P: 4.1968117
• 摩尔折射率: 111.4224 cm^3
• 极化性: 44.392128 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.79
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3