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

• ChemBase ID: 485583
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C2CN(C(=O)c3cc(Cn4nccc4)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-2-24-13-10-22-20(24)19-8-4-11-25(16-19)21(27)18-7-3-6-17(14-18)15-26-12-5-9-23-26/h3,5-7,9-10,12-14,19H,2,4,8,11,15-16H2,1H3
• InChIKey: LWRPSYZOPFKTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7653177
• LogD (pH = 7.4): 2.405207
• Log P: 2.43426
• Molar Refractivity: 117.1288 cm^3
• Polarizability: 39.80849 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: 0.72
• LOG S: -2.46
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5