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

• ChemBase编号: 680670
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21FN4O/c1-22-19-17(21)11-23-20(24-19)25-9-8-16(18(26)12-25)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10-11,16,18,26H,8-9,12H2,1H3,(H,22,23,24)/t16-,18+/m0/s1
• InChIKey: ABNKAOOSIHEEHP-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1563869
• LogD (pH = 7.4): 3.307867
• Log P: 3.310219
• 摩尔折射率: 102.3409 cm^3
• 极化性: 38.418903 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 4.73
• LOG S: -5.81
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3