6-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoline

• ChemBase ID: 855444
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O/c23-20-7-2-1-5-19(20)16-25-11-4-12-26(14-13-25)22(27)18-8-9-21-17(15-18)6-3-10-24-21/h1-3,5-10,15H,4,11-14,16H2
• InChIKey: ZUKWOZSHIUCIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoline
• IUPAC Traditional name: 6-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}quinoline
• Synonyms: 6-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6423625
• LogD (pH = 7.4): 3.04487
• Log P: 3.2031472
• Molar Refractivity: 104.5956 cm^3
• Polarizability: 40.868427 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.71
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3