2-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)quinoline

• ChemBase ID: 399265
• Molecular Formular: C22H24FN3
• Molecular Mass: 349.4444632
• Monoisotopic Mass: 349.195426
• SMILES: n1c2c(ccc1CN1CCN(Cc3ccc(F)cc3)CCC1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H24FN3/c23-20-9-6-18(7-10-20)16-25-12-3-13-26(15-14-25)17-21-11-8-19-4-1-2-5-22(19)24-21/h1-2,4-11H,3,12-17H2
• InChIKey: RBQJKSHLBQANBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0854564
• LogD (pH = 7.4): 2.8756628
• Log P: 3.9280236
• Molar Refractivity: 103.7443 cm^3
• Polarizability: 41.44904 Å^3
• Polar Surface Area: 19.37 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: 3.07
• LOG S: -3.36
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4