1-(furan-3-ylmethyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 780152
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c2c(cc(C3(CCN(Cc4cocc4)CC3)O)cc2)ccc1C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H22N2O2/c1-15-2-3-17-12-18(4-5-19(17)21-15)20(23)7-9-22(10-8-20)13-16-6-11-24-14-16/h2-6,11-12,14,23H,7-10,13H2,1H3
• InChIKey: BLBQFEVPKLNWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(3-furylmethyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38559657
• LogD (pH = 7.4): 1.4798748
• Log P: 2.3102143
• 摩尔折射率: 93.8534 cm^3
• 极化性: 37.64668 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.01
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3