4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 484458
• 分子式: C15H24F3NO3
• 平均质量: 323.3511696
• 单一同位素质量: 323.17082829
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCC(F)(F)F
• InChI: InChI=1S/C15H24F3NO3/c1-11-10-19(13(20)2-5-15(16,17)18)7-6-14(11,21)12-3-8-22-9-4-12/h11-12,21H,2-10H2,1H3/t11-,14+/m1/s1
• InChIKey: BXMDOMZRTTWVDQ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(4,4,4-trifluorobutanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8952683
• LogD (pH = 7.4): 0.8952685
• Log P: 0.89526856
• 摩尔折射率: 75.5943 cm^3
• 极化性: 28.82648 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4