2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase ID: 680637
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Oc1cc(CN2CCCN(CC2)C2CCCCC2)nc2c1cccc2F
• InChI: InChI=1S/C21H28FN3O/c22-19-9-4-8-18-20(26)14-16(23-21(18)19)15-24-10-5-11-25(13-12-24)17-6-2-1-3-7-17/h4,8-9,14,17H,1-3,5-7,10-13,15H2,(H,23,26)
• InChIKey: FPKQPLGALHSCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol
• Synonyms: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23711243
• LogD (pH = 7.4): 1.1630006
• Log P: 3.103185
• Molar Refractivity: 102.1268 cm^3
• Polarizability: 40.899338 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -4.27
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3