1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 431688
• Molecular Formular: C20H23FN4O2S2
• Molecular Mass: 434.5506232
• Monoisotopic Mass: 434.12464622
• SMILES: c1(n(c(cn1)CN1C(c2nccs2)CCCC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C20H23FN4O2S2/c1-29(26,27)20-23-12-16(25(20)13-15-6-2-3-7-17(15)21)14-24-10-5-4-8-18(24)19-22-9-11-28-19/h2-3,6-7,9,11-12,18H,4-5,8,10,13-14H2,1H3
• InChIKey: RAZMCVBZNJNFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.308872
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.833234
• LogD (pH = 7.4): 2.8501186
• Log P: 2.8503382
• Molar Refractivity: 111.6709 cm^3
• Polarizability: 43.431065 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.78
• LOG S: -2.38
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5