4-{1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine

• ChemBase ID: 444967
• Molecular Formular: C28H24FN3O
• Molecular Mass: 437.5080632
• Monoisotopic Mass: 437.19034062
• SMILES: n1c(nccc1C1CCN(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C28H24FN3O/c29-25-11-9-20(10-12-25)23-7-4-8-24(19-23)28(33)32-17-14-21(15-18-32)26-13-16-30-27(31-26)22-5-2-1-3-6-22/h1-13,16,19,21H,14-15,17-18H2
• InChIKey: WGHTUCRRSNWXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• IUPAC Traditional name: 4-{1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• Synonyms: 4-{1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-piperidinyl}-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.869563
• LogD (pH = 7.4): 5.8696065
• Log P: 5.869607
• Molar Refractivity: 138.7455 cm^3
• Polarizability: 50.347015 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.89
• LOG S: -7.86
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4