(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 568523
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H23FN2O3/c1-13-12-22(10-8-19(13,24)9-11-25-2)18(23)16-7-6-14-4-3-5-15(20)17(14)21-16/h3-7,13,24H,8-12H2,1-2H3/t13-,19-/m1/s1
• InChIKey: FOPXKVNEIIERBP-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6915812
• LogD (pH = 7.4): 1.6915812
• Log P: 1.6915812
• 摩尔折射率: 92.6347 cm^3
• 极化性: 36.604866 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4