2-(1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase ID: 556024
• Molecular Formular: C21H39N3O3S
• Molecular Mass: 413.61766
• Monoisotopic Mass: 413.27121312
• SMILES: c1(n(c(cn1)CN1C(CCO)CCCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCCCC1CCO
• InChI: InChI=1S/C21H39N3O3S/c1-4-5-13-24-20(17-23-12-7-6-10-19(23)11-14-25)16-22-21(24)28(26,27)15-8-9-18(2)3/h16,18-19,25H,4-15,17H2,1-3H3
• InChIKey: DINGQWOQLUWMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}piperidin-2-yl)ethanol
• Synonyms: 2-[1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-2-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8106105
• LogD (pH = 7.4): 3.2655962
• Log P: 3.2759743
• Molar Refractivity: 115.5903 cm^3
• Polarizability: 45.78307 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.47
• LOG S: -3.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9