(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoro-4-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 380553
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc2c(c(c1)C)ccc(c2)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C22H21FN2O3/c1-13-8-22(24-18-10-15(23)3-4-16(13)18)25-7-6-17(19(26)11-25)14-2-5-20-21(9-14)28-12-27-20/h2-5,8-10,17,19,26H,6-7,11-12H2,1H3/t17-,19+/m0/s1
• InChIKey: JNDXAMZVPBUYDG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoro-4-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoro-4-methylquinolin-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(7-fluoro-4-methylquinolin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7581623
• LogD (pH = 7.4): 4.368729
• Log P: 4.386998
• 摩尔折射率: 103.816 cm^3
• 极化性: 40.564182 Å^3
• 极化表面积: 54.82 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: 1
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2