3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 675628
• Molecular Formular: C17H26FN3O2
• Molecular Mass: 323.4056432
• Monoisotopic Mass: 323.20090531
• SMILES: C(=O)(N1CC(CN(C)C)(CO)CCC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccc(c(c1)F)C)CN(C)C
• InChI: InChI=1S/C17H26FN3O2/c1-13-5-6-14(9-15(13)18)19-16(23)21-8-4-7-17(11-21,12-22)10-20(2)3/h5-6,9,22H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: KFOYMHFNLNGAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: 3-[(dimethylamino)methyl]-N-(3-fluoro-4-methylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3527957
• LogD (pH = 7.4): 0.32957155
• Log P: 1.7214302
• Molar Refractivity: 90.9366 cm^3
• Polarizability: 33.935886 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: 1.46
• LOG S: -2.81
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4