N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 440539
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)COC)CC2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H28N4O3/c1-32-17-22-11-10-21(33-22)16-30-14-12-19(13-15-30)26(31)27-20-8-6-18(7-9-20)25-28-23-4-2-3-5-24(23)29-25/h2-11,19H,12-17H2,1H3,(H,27,31)(H,28,29)
• InChIKey: YMDFSAGTBUPMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5201645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89433134
• LogD (pH = 7.4): 2.8174849
• Log P: 3.589108
• Molar Refractivity: 139.1075 cm^3
• Polarizability: 50.63307 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.65
• LOG S: -5.76
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6