1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 499101
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCn1ccccc1=O
• InChI: InChI=1S/C20H24FN3O2/c21-18-7-2-1-6-17(18)16-22-10-5-12-24(15-14-22)20(26)9-13-23-11-4-3-8-19(23)25/h1-4,6-8,11H,5,9-10,12-16H2
• InChIKey: CDXQYSAYYWHORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)pyridin-2-one
• Synonyms: 1-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31575507
• LogD (pH = 7.4): 1.1641085
• Log P: 1.3701979
• Molar Refractivity: 101.0861 cm^3
• Polarizability: 37.773335 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.44
• LOG S: -3.04
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5