(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 856500
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19FN4O3/c1-19-16-12(18)7-20-17(21-16)22-5-4-11(13(23)8-22)10-2-3-14-15(6-10)25-9-24-14/h2-3,6-7,11,13,23H,4-5,8-9H2,1H3,(H,19,20,21)/t11-,13+/m0/s1
• InChIKey: ZYQQTAARMXCODG-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.451668
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7901436
• LogD (pH = 7.4): 1.9416237
• Log P: 1.9439757
• 摩尔折射率: 91.6576 cm^3
• 极化性: 33.502506 Å^3
• 极化表面积: 79.74 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.6
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3