N-[4-(1H-pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 384917
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H25N5O/c28-22(25-19-9-12-21(13-10-19)27-17-5-15-24-27)26-16-4-2-7-20(26)11-8-18-6-1-3-14-23-18/h1,3,5-6,9-10,12-15,17,20H,2,4,7-8,11,16H2,(H,25,28)
• InChIKey: AGFGIVCPGXXGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(pyrazol-1-yl)phenyl]-2-[2-(pyridin-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[4-(1H-pyrazol-1-yl)phenyl]-2-(2-pyridin-2-ylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3872547
• LogD (pH = 7.4): 3.4340284
• Log P: 3.434661
• Molar Refractivity: 110.9529 cm^3
• Polarizability: 42.439587 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5