3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-2-yl}propan-1-ol

• ChemBase编号: 337921
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C19H26N2O/c1-15-9-10-16(18-8-4-11-20-19(15)18)14-21-12-3-2-6-17(21)7-5-13-22/h4,8-11,17,22H,2-3,5-7,12-14H2,1H3
• InChIKey: WFDUUCKPPYJDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-2-yl}propan-1-ol
• IUPAC传统名: 3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-2-yl}propan-1-ol
• 别名: 3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-2-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.045580763
• LogD (pH = 7.4): 1.0758662
• Log P: 3.3830721
• 摩尔折射率: 91.1777 cm^3
• 极化性: 36.767864 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.76
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5