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

• ChemBase ID: 508652
• Molecular Formular: C25H28N6O
• Molecular Mass: 428.52942
• Monoisotopic Mass: 428.23245955
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3n(ccn3)CC)CCC2)cc1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H28N6O/c1-2-31-15-13-26-23(31)17-30-14-5-6-19(16-30)25(32)27-20-11-9-18(10-12-20)24-28-21-7-3-4-8-22(21)29-24/h3-4,7-13,15,19H,2,5-6,14,16-17H2,1H3,(H,27,32)(H,28,29)
• InChIKey: XTTIFTZUJWRKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5196295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5048462
• LogD (pH = 7.4): 3.1357498
• Log P: 3.4241714
• Molar Refractivity: 137.0451 cm^3
• Polarizability: 49.83677 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.87
• LOG S: -5.7
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5