1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 776729
• Molecular Formular: C25H27FN4O
• Molecular Mass: 418.5064832
• Monoisotopic Mass: 418.21688972
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(C/C=C/c3ccc(F)cc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccc(cc1)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H27FN4O/c1-19-27-14-17-30(19)24-12-10-23(11-13-24)28-25(31)21-5-3-16-29(18-21)15-2-4-20-6-8-22(26)9-7-20/h2,4,6-14,17,21H,3,5,15-16,18H2,1H3,(H,28,31)/b4-2+
• InChIKey: BOBUSJGJJBRHIF-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38451514
• LogD (pH = 7.4): 2.9481769
• Log P: 4.2168093
• Molar Refractivity: 134.03 cm^3
• Polarizability: 46.82373 Å^3
• Polar Surface Area: 50.16 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: 4.73
• LOG S: -6.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6