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

• ChemBase ID: 591383
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H26N6O/c1-2-26-13-10-22-20(26)16-25-11-4-6-17(15-25)21(28)24-18-7-3-8-19(14-18)27-12-5-9-23-27/h3,5,7-10,12-14,17H,2,4,6,11,15-16H2,1H3,(H,24,28)
• InChIKey: AFIMKGXKAFKLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39832214
• LogD (pH = 7.4): 1.896256
• Log P: 2.1989615
• Molar Refractivity: 111.3947 cm^3
• Polarizability: 42.300293 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -4.5
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5