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

• ChemBase ID: 479713
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H27N5O/c1-2-3-13-25-16-12-23-21(25)18-8-6-14-26(17-18)22(28)19-9-4-5-10-20(19)27-15-7-11-24-27/h4-5,7,9-12,15-16,18H,2-3,6,8,13-14,17H2,1H3
• InChIKey: FCEPLYRDTLBLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.667048
• LogD (pH = 7.4): 3.305918
• Log P: 3.3348362
• Molar Refractivity: 111.0995 cm^3
• Polarizability: 42.41552 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -4.12
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6