1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase ID: 444732
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(Cc3c(F)cccc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H25FN4O/c23-20-7-2-1-6-18(20)16-25-11-5-13-26(15-14-25)22(28)10-9-19-17-27-12-4-3-8-21(27)24-19/h1-4,6-8,12,17H,5,9-11,13-16H2
• InChIKey: PJFWMSKHYPOSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• Synonyms: 2-{3-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29488385
• LogD (pH = 7.4): 1.8969849
• Log P: 2.1304462
• Molar Refractivity: 108.7813 cm^3
• Polarizability: 41.10696 Å^3
• Polar Surface Area: 40.85 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: 2.9
• LOG S: -4.45
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5