1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 621792
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(n(c(cn1)CN1CCC(CC1)O)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O3S/c1-2-27(25,26)20-21-15-18(16-22-13-10-19(24)11-14-22)23(20)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,15,19,24H,2,6,9-14,16H2,1H3
• InChIKey: WOSJDTCTFLCJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.411407 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.179241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5856941
• LogD (pH = 7.4): 1.746676
• Log P: 1.749168
• Molar Refractivity: 108.1651 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -2.6