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

• ChemBase ID: 788238
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)Cn2cncc2)CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1ccnc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(14-24-11-8-21-15-24)25-9-2-4-16(13-25)20(28)23-17-5-1-6-18(12-17)26-10-3-7-22-26/h1,3,5-8,10-12,15-16H,2,4,9,13-14H2,(H,23,28)
• InChIKey: BXKXMMNJZVTKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1H-imidazol-1-ylacetyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4221158
• LogD (pH = 7.4): 0.8866055
• Log P: 0.9459832
• Molar Refractivity: 106.4766 cm^3
• Polarizability: 40.22816 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.59
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5