1-[(4-fluorophenyl)methyl]-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,4-diazepane

• ChemBase ID: 780230
• Molecular Formular: C21H25FN4
• Molecular Mass: 352.4484032
• Monoisotopic Mass: 352.20632504
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H25FN4/c1-17-23-20(21-5-2-3-12-26(17)21)16-25-11-4-10-24(13-14-25)15-18-6-8-19(22)9-7-18/h2-3,5-9,12H,4,10-11,13-16H2,1H3
• InChIKey: VRPDZHYKNALYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-1,4-diazepane
• Synonyms: 1-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-3-methylimidazo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.678514
• LogD (pH = 7.4): 0.9663541
• Log P: 2.3315935
• Molar Refractivity: 104.5424 cm^3
• Polarizability: 40.18356 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -2.76
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 4