3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide

• ChemBase ID: 456599
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C(=O)(c1cc(c2ccc(cc2)F)ccc1)NCC1(CCNCCC1)O
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H23FN2O2/c21-18-7-5-15(6-8-18)16-3-1-4-17(13-16)19(24)23-14-20(25)9-2-11-22-12-10-20/h1,3-8,13,22,25H,2,9-12,14H2,(H,23,24)
• InChIKey: AJHBDDKFAWOYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]benzamide
• Synonyms: 4'-fluoro-N-[(4-hydroxy-4-azepanyl)methyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278248
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.97466743
• LogD (pH = 7.4): -0.12570314
• Log P: 2.2322772
• Molar Refractivity: 96.3686 cm^3
• Polarizability: 38.05845 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.2
• LOG S: -3.58
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4