N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 638351
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: C(=O)(c1cnc(N2CCN(c3ccc(cc3)F)CCC2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCN(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O/c1-3-23(2)20(26)16-5-10-19(22-15-16)25-12-4-11-24(13-14-25)18-8-6-17(21)7-9-18/h5-10,15H,3-4,11-14H2,1-2H3
• InChIKey: GCWGOIZFLNJSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: N-ethyl-6-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.954121
• LogD (pH = 7.4): 3.0523953
• Log P: 3.0537765
• Molar Refractivity: 103.894 cm^3
• Polarizability: 37.802128 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4