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

• ChemBase ID: 775107
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(C3CCOCC3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O2/c29-24(18-4-3-13-28(16-18)20-11-14-30-15-12-20)25-19-9-7-17(8-10-19)23-26-21-5-1-2-6-22(21)27-23/h1-2,5-10,18,20H,3-4,11-16H2,(H,25,29)(H,26,27)
• InChIKey: ZRQWDPPBQFMESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.528375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46680105
• LogD (pH = 7.4): 0.72457063
• Log P: 2.9978797
• Molar Refractivity: 128.9809 cm^3
• Polarizability: 47.15369 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -5.05
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4