1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 752101
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCC(CC1)O)c1cc(ccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H26N2O/c1-16-4-3-5-19(12-16)23-20(15-25-10-8-21(26)9-11-25)14-18-7-6-17(2)13-22(18)24-23/h3-7,12-14,21,26H,8-11,15H2,1-2H3
• InChIKey: XFDMGNNWQOBYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2436843
• LogD (pH = 7.4): 2.8323865
• Log P: 4.4502754
• 摩尔折射率: 107.0929 cm^3
• 极化性: 44.065815 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: 3.51
• LOG S: -3.72
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3