(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase ID: 832603
• Molecular Formular: C15H23F3N4O
• Molecular Mass: 332.3645296
• Monoisotopic Mass: 332.18239604
• SMILES: c1(N2C[C@H]([C@H](CN(C)C)CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-21(2)9-11-5-8-22(10-13(11)23)14-19-7-4-12(20-14)3-6-15(16,17)18/h4,7,11,13,23H,3,5-6,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SXFYUZOJEMVXAS-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6105638
• LogD (pH = 7.4): -0.24271184
• Log P: 1.7572615
• Molar Refractivity: 83.2314 cm^3
• Polarizability: 30.580387 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -1.84
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5