1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 688146
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)COCCOC)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C20H26N2O4/c1-15-3-4-16-13-17(5-6-18(16)21-15)20(24)7-9-22(10-8-20)19(23)14-26-12-11-25-2/h3-6,13,24H,7-12,14H2,1-2H3
• InChIKey: ZISBOGRHIKPMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 1-[(2-methoxyethoxy)acetyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3095982
• LogD (pH = 7.4): 0.449176
• Log P: 0.451293
• 摩尔折射率: 98.4955 cm^3
• 极化性: 39.594643 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.76
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6