4-(1-butyl-1H-imidazol-2-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 721013
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(n(ccn1)CCCC)C1CCN(Cc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H29N5/c1-2-3-13-26-17-12-23-22(26)20-9-15-25(16-10-20)18-19-5-7-21(8-6-19)27-14-4-11-24-27/h4-8,11-12,14,17,20H,2-3,9-10,13,15-16,18H2,1H3
• InChIKey: LWWOCGVOBMMBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-[4-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.010813105
• LogD (pH = 7.4): 2.213011
• Log P: 3.822333
• Molar Refractivity: 110.9244 cm^3
• Polarizability: 42.896885 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -3.74
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7