3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 751238
• Molecular Formular: C16H21F4N3O2
• Molecular Mass: 363.3504528
• Monoisotopic Mass: 363.15698981
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C16H21F4N3O2/c1-22(2)9-15(25)6-3-7-23(10-15)14(24)21-11-4-5-12(13(17)8-11)16(18,19)20/h4-5,8,25H,3,6-7,9-10H2,1-2H3,(H,21,24)
• InChIKey: JDJZIFNQIQLBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide
• Synonyms: 3-[(dimethylamino)methyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.795414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1338322
• LogD (pH = 7.4): 0.46316418
• Log P: 2.063189
• Molar Refractivity: 86.9934 cm^3
• Polarizability: 31.596718 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.44
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4