1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 388005
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H25FN4O/c23-21-20(24-19-11-4-5-15-27(19)21)22(28)26-14-7-13-25(16-17-26)12-6-10-18-8-2-1-3-9-18/h1-5,8-9,11,15H,6-7,10,12-14,16-17H2
• InChIKey: FOYHCQXZRBSXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 3-fluoro-2-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19208272
• LogD (pH = 7.4): 1.9662248
• Log P: 2.8396406
• Molar Refractivity: 109.4912 cm^3
• Polarizability: 40.829807 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: 2.66
• LOG S: -4.25
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5