5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinoline

• ChemBase编号: 444135
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C18H24N2O/c1-14-8-9-15(17-7-5-10-19-18(14)17)12-20-11-4-3-6-16(20)13-21-2/h5,7-10,16H,3-4,6,11-13H2,1-2H3
• InChIKey: ZASZNJHLLQPCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinoline
• IUPAC传统名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinoline
• 别名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-8-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10800993
• LogD (pH = 7.4): 1.5084131
• Log P: 3.4488764
• 摩尔折射率: 86.4189 cm^3
• 极化性: 34.997192 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.6
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4