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

• ChemBase ID: 519749
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC2)C2CCC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCC1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(17-12-14-27(15-13-17)19-4-3-5-19)24-18-10-8-16(9-11-18)22-25-20-6-1-2-7-21(20)26-22/h1-2,6-11,17,19H,3-5,12-15H2,(H,24,28)(H,25,26)
• InChIKey: BXDDNRMSUMTOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40209618
• LogD (pH = 7.4): 1.9017048
• Log P: 3.9187436
• Molar Refractivity: 122.4716 cm^3
• Polarizability: 44.649117 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -5.49
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4