(3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 844232
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C21H28FN3O2/c1-13-3-4-17(22)16-11-14(2)21(23-20(13)16)25-10-7-18(19(27)12-25)24-8-5-15(26)6-9-24/h3-4,11,15,18-19,26-27H,5-10,12H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SPTRFEDUBGTHII-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(5-fluoro-3,8-dimethyl-2-quinolinyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.163332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69729036
• LogD (pH = 7.4): 1.3109672
• Log P: 2.6575177
• 摩尔折射率: 105.2927 cm^3
• 极化性: 40.978783 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -1.57
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2