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

• ChemBase ID: 437292
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(O)CCC1)CCc1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)27(25,26)20-21-13-18(14-22-11-6-9-19(24)15-22)23(20)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,16,19,24H,6,9-12,14-15H2,1-2H3
• InChIKey: IKOIDUHSBPTLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1380806
• LogD (pH = 7.4): 2.3277235
• Log P: 2.3307664
• Molar Refractivity: 107.6791 cm^3
• Polarizability: 42.410255 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: 2.45
• LOG S: -2.15
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6