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

• ChemBase ID: 745811
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CC(C)C)cc1
• Canonical SMILES: CC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H28N4O/c1-16(2)15-27-13-11-18(12-14-27)23(28)24-19-9-7-17(8-10-19)22-25-20-5-3-4-6-21(20)26-22/h3-10,16,18H,11-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: KBEYVLUSKJCJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6661627
• LogD (pH = 7.4): 1.9136747
• Log P: 4.1292214
• Molar Refractivity: 124.4036 cm^3
• Polarizability: 45.389996 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.36
• LOG S: -5.39
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4