N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 323191
• Molecular Formular: C14H17F3N4O3
• Molecular Mass: 346.3049896
• Monoisotopic Mass: 346.12527508
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1nccnc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)3-1-12(23)21-6-2-9(11(22)8-21)20-13(24)10-7-18-4-5-19-10/h4-5,7,9,11,22H,1-3,6,8H2,(H,20,24)/t9-,11-/m1/s1
• InChIKey: KNXYLTZWIQOVAJ-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1032609
• LogD (pH = 7.4): -1.1032609
• Log P: -1.1032605
• Molar Refractivity: 76.1779 cm^3
• Polarizability: 28.660892 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.6
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5