4-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine

• ChemBase ID: 590089
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N5O/c1-3-16-14-23-24-21(16)17-8-11-25(12-9-17)15-20-22-10-13-26(20)18-4-6-19(27-2)7-5-18/h4-7,10,13-14,17H,3,8-9,11-12,15H2,1-2H3,(H,23,24)
• InChIKey: VGIBEWPIDZXHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidine
• Synonyms: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1724354
• LogD (pH = 7.4): 2.6945078
• Log P: 2.9687128
• Molar Refractivity: 118.409 cm^3
• Polarizability: 41.708572 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -3.9
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6