4-(2-methylquinolin-6-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 700613
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: n1c2c(cc(C3(CCN(Cc4oc(cc4)CCC)CC3)O)cc2)ccc1C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H28N2O2/c1-3-4-20-8-9-21(27-20)16-25-13-11-23(26,12-14-25)19-7-10-22-18(15-19)6-5-17(2)24-22/h5-10,15,26H,3-4,11-14,16H2,1-2H3
• InChIKey: GQNDVQCCDLLPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(2-methylquinolin-6-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-[(5-propyl-2-furyl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6125167
• LogD (pH = 7.4): 2.479434
• Log P: 3.3968678
• 摩尔折射率: 108.0056 cm^3
• 极化性: 43.105885 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.62
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5