N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 482536
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cocc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N4O2/c29-24(19-9-12-28(13-10-19)15-17-11-14-30-16-17)25-20-7-5-18(6-8-20)23-26-21-3-1-2-4-22(21)27-23/h1-8,11,14,16,19H,9-10,12-13,15H2,(H,25,29)(H,26,27)
• InChIKey: GEYUGZQGOIYUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(3-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0372472
• LogD (pH = 7.4): 2.96279
• Log P: 3.8733292
• Molar Refractivity: 127.7854 cm^3
• Polarizability: 46.27795 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -5.3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5