5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-6-methylquinoline

• ChemBase编号: 734969
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H26N2O2/c1-15-5-6-19-17(4-3-9-20-19)18(15)14-21-10-7-16(8-11-21)23-13-12-22-2/h3-6,9,16H,7-8,10-14H2,1-2H3
• InChIKey: BEPVONVKXCVKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-6-methylquinoline
• IUPAC传统名: 5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-6-methylquinoline
• 别名: 5-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8542142
• LogD (pH = 7.4): 0.518193
• Log P: 2.4999292
• 摩尔折射率: 93.0822 cm^3
• 极化性: 37.49311 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.12
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6