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

• ChemBase编号: 777998
• 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)CN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H26N2O/c1-16-5-3-6-19(11-16)23-20(14-25-10-4-7-21(26)15-25)13-18-9-8-17(2)12-22(18)24-23/h3,5-6,8-9,11-13,21,26H,4,7,10,14-15H2,1-2H3
• InChIKey: LGRFNPSVXWLGEP-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-3-ol
• IUPAC传统名: 1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6598209
• LogD (pH = 7.4): 3.2047052
• Log P: 4.907678
• 摩尔折射率: 106.8721 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: 3.96
• LOG S: -4.1
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3