5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 658051
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c19-16-5-2-1-4-15(16)13-21-8-3-9-22(11-10-21)18(24)14-6-7-17(23)20-12-14/h1-2,4-7,12H,3,8-11,13H2,(H,20,23)
• InChIKey: SSIWIQWHDSFTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8392133
• LogD (pH = 7.4): 0.652364
• Log P: 0.86657965
• Molar Refractivity: 91.4046 cm^3
• Polarizability: 34.100193 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -3.2
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3