N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 549705
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc[nH]2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-25(12-16-23-7-8-24-16)18(28)14-5-6-17(27)26(11-14)10-13-3-2-4-15(9-13)19(20,21)22/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,23,24)
• InChIKey: KYEDYBRNNICIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7588009
• LogD (pH = 7.4): 1.3644661
• Log P: 1.389188
• Molar Refractivity: 96.9378 cm^3
• Polarizability: 36.138638 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.66
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6