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

• ChemBase ID: 450360
• Molecular Formular: C15H18F3N3O3
• Molecular Mass: 345.3169296
• Monoisotopic Mass: 345.13002611
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)5-1-13(23)21-8-4-11(12(22)9-21)20-14(24)10-2-6-19-7-3-10/h2-3,6-7,11-12,22H,1,4-5,8-9H2,(H,20,24)/t11-,12-/m1/s1
• InChIKey: FIICNUZGOGUVRV-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27452302
• LogD (pH = 7.4): -0.27147752
• Log P: -0.27143842
• Molar Refractivity: 78.7068 cm^3
• Polarizability: 29.4441 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.75
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5