N-(3,4-difluorophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase ID: 331985
• Molecular Formular: C20H27F2N5O
• Molecular Mass: 391.4580864
• Monoisotopic Mass: 391.21836695
• SMILES: c1(C2CN(C(=O)Nc3cc(c(cc3)F)F)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H27F2N5O/c1-25(2)9-4-11-26-12-8-23-19(26)15-5-3-10-27(14-15)20(28)24-16-6-7-17(21)18(22)13-16/h6-8,12-13,15H,3-5,9-11,14H2,1-2H3,(H,24,28)
• InChIKey: GNFOWEZYAWYFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carboxamide
• Synonyms: N-(3,4-difluorophenyl)-3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7406178
• LogD (pH = 7.4): 0.07280504
• Log P: 2.3426514
• Molar Refractivity: 106.6428 cm^3
• Polarizability: 39.414116 Å^3
• Polar Surface Area: 53.4 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: 1.92
• LOG S: -3.69
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6