1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-3-ol

• ChemBase ID: 833620
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(n(c(cn1)CN1CC(O)CCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCC(C1)O
• InChI: InChI=1S/C19H27N3O3S/c1-2-26(24,25)19-20-13-17(14-21-11-6-9-18(23)15-21)22(19)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,18,23H,2,6,9-12,14-15H2,1H3
• InChIKey: KHMIEWHGFJSMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5689368
• LogD (pH = 7.4): 1.7589519
• Log P: 1.7620023
• Molar Refractivity: 103.3433 cm^3
• Polarizability: 40.571327 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -2.11
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6