1-[(4-fluorophenyl)methyl]-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 522270
• Molecular Formular: C22H25FN4
• Molecular Mass: 364.4591032
• Monoisotopic Mass: 364.20632504
• SMILES: n1(cncc1)c1ccc(CN2CCN(Cc3ccc(F)cc3)CCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C22H25FN4/c23-21-6-2-19(3-7-21)16-25-11-1-12-26(15-14-25)17-20-4-8-22(9-5-20)27-13-10-24-18-27/h2-10,13,18H,1,11-12,14-17H2
• InChIKey: FKSXZCPKPBRWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[4-(imidazol-1-yl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-[4-(1H-imidazol-1-yl)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37722784
• LogD (pH = 7.4): 1.6191577
• Log P: 3.4520614
• Molar Refractivity: 118.2936 cm^3
• Polarizability: 41.884045 Å^3
• Polar Surface Area: 24.3 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: 2.96
• LOG S: -3.38
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5