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

• ChemBase ID: 666290
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25N5O/c1-17-22-12-16-24(17)15-10-18-7-4-5-13-25(18)21(27)19-8-2-3-9-20(19)26-14-6-11-23-26/h2-3,6,8-9,11-12,14,16,18H,4-5,7,10,13,15H2,1H3
• InChIKey: ZOAQOCNYTLZUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.344215
• LogD (pH = 7.4): 2.1121964
• Log P: 2.3571413
• Molar Refractivity: 106.3503 cm^3
• Polarizability: 40.576805 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: 1.66
• LOG S: -3.27
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5