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

• ChemBase ID: 336289
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(C(C)C)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-15(2)26-13-5-6-17(14-26)22(27)23-18-11-9-16(10-12-18)21-24-19-7-3-4-8-20(19)25-21/h3-4,7-12,15,17H,5-6,13-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: DQJADIIAYMECII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3917902
• LogD (pH = 7.4): 1.7910041
• Log P: 3.8231564
• Molar Refractivity: 119.6728 cm^3
• Polarizability: 43.543297 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: 4.6
• LOG S: -5.79
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3