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

• ChemBase ID: 460114
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(n(c(cn1)CN1C(CCO)CCCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H31N3O3S/c1-2-28(26,27)21-22-16-20(17-23-13-7-6-10-19(23)12-15-25)24(21)14-11-18-8-4-3-5-9-18/h3-5,8-9,16,19,25H,2,6-7,10-15,17H2,1H3
• InChIKey: XVCSKRPJEVHCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7868867
• LogD (pH = 7.4): 2.2556312
• Log P: 2.2665308
• Molar Refractivity: 112.8097 cm^3
• Polarizability: 44.249905 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -2.63
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8