1-(furan-2-ylmethyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 779759
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2CN(Cc3occc3)CCC2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-23-10-12-26(17)21-9-3-2-6-18(21)14-24-22(27)19-7-4-11-25(15-19)16-20-8-5-13-28-20/h2-3,5-6,8-10,12-13,19H,4,7,11,14-16H2,1H3,(H,24,27)
• InChIKey: XWRSRLYHFGPKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6709619
• LogD (pH = 7.4): 0.8759188
• Log P: 2.231343
• Molar Refractivity: 118.9401 cm^3
• Polarizability: 42.37056 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: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.7
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6