(3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 505863
• Molecular Formular: C14H21F3N4O
• Molecular Mass: 318.3379496
• Monoisotopic Mass: 318.16674597
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@](CC1)(O)C)C)N(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C14H21F3N4O/c1-9-8-21(6-5-13(9,2)22)11-7-10(14(15,16)17)18-12(19-11)20(3)4/h7,9,22H,5-6,8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: KOLQAWHREBTNGT-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8635159
• LogD (pH = 7.4): 2.8805044
• Log P: 2.8807254
• Molar Refractivity: 80.2196 cm^3
• Polarizability: 28.472336 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.82
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3