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

• ChemBase ID: 727545
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(C/C=C/c3occc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C/C=C/c1ccco1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H26N4O2/c1-18-24-12-15-27(18)21-10-8-20(9-11-21)25-23(28)19-5-2-13-26(17-19)14-3-6-22-7-4-16-29-22/h3-4,6-12,15-16,19H,2,5,13-14,17H2,1H3,(H,25,28)/b6-3+
• InChIKey: UWAQTGCOELVGMP-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-3-(2-furyl)-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): -0.34671694
• LogD (pH = 7.4): 2.2375598
• Log P: 3.134354
• Molar Refractivity: 126.2045 cm^3
• Polarizability: 44.043415 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -5.37
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6