4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}-1,4-diazepan-2-one

• ChemBase ID: 481858
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1(C2CCN(c3cc(c4ccc(cc4)F)ccc3)CC2)CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O/c23-19-7-5-17(6-8-19)18-3-1-4-21(15-18)25-13-9-20(10-14-25)26-12-2-11-24-22(27)16-26/h1,3-8,15,20H,2,9-14,16H2,(H,24,27)
• InChIKey: RECWLIXPKVKDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}-1,4-diazepan-2-one
• Synonyms: 4-[1-(4'-fluoro-3-biphenylyl)-4-piperidinyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22668102
• LogD (pH = 7.4): 1.9982238
• Log P: 2.6811748
• Molar Refractivity: 106.9902 cm^3
• Polarizability: 41.758564 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -5.17
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3