2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 497503
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-17-22-11-15-24(17)14-9-19-7-2-3-12-25(19)21(27)18-6-4-8-20(16-18)26-13-5-10-23-26/h4-6,8,10-11,13,15-16,19H,2-3,7,9,12,14H2,1H3
• InChIKey: SSQGTKRVGFKHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3442141
• LogD (pH = 7.4): 2.1121964
• Log P: 2.3571413
• Molar Refractivity: 106.3503 cm^3
• Polarizability: 40.571846 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -2.91
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5