1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 544205
• Molecular Formular: C25H27FN4O
• Molecular Mass: 418.5064832
• Monoisotopic Mass: 418.21688972
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CC)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O/c1-2-24-27-14-18(15-28-24)16-30-12-4-6-21(17-30)25(31)29-23-7-3-5-20(13-23)19-8-10-22(26)11-9-19/h3,5,7-11,13-15,21H,2,4,6,12,16-17H2,1H3,(H,29,31)
• InChIKey: ONHWENFQPLIXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.222536
• LogD (pH = 7.4): 3.9872355
• Log P: 4.633696
• Molar Refractivity: 122.3741 cm^3
• Polarizability: 47.220203 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -5.81
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5