N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[1-(propan-2-yl)piperidin-4-yl]oxan-4-yl]acetamide

• ChemBase ID: 629834
• Molecular Formular: C21H30F2N2O2
• Molecular Mass: 380.4719064
• Monoisotopic Mass: 380.22753465
• SMILES: O1[C@@H](c2cc(cc(c2)F)F)C[C@H](C[C@H]1C1CCN(CC1)C(C)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cc(F)cc(c1)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30F2N2O2/c1-13(2)25-6-4-15(5-7-25)20-11-19(24-14(3)26)12-21(27-20)16-8-17(22)10-18(23)9-16/h8-10,13,15,19-21H,4-7,11-12H2,1-3H3,(H,24,26)/t19-,20-,21+/m0/s1
• InChIKey: YIRBTAXMLOBZTR-PCCBWWKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-[1-(propan-2-yl)piperidin-4-yl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4S,6S)-2-(3,5-difluorophenyl)-6-(1-isopropylpiperidin-4-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4S*,6S*)-2-(3,5-difluorophenyl)-6-(1-isopropylpiperidin-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85860884
• LogD (pH = 7.4): 0.36528692
• Log P: 2.5447748
• Molar Refractivity: 101.6604 cm^3
• Polarizability: 39.264584 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4