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

• ChemBase ID: 681855
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CO)CCCC1)CCc1ccccc1
• Canonical SMILES: OCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(26,27)21-22-14-20(15-23-12-7-6-10-19(23)16-25)24(21)13-11-18-8-4-3-5-9-18/h3-5,8-9,14,17,19,25H,6-7,10-13,15-16H2,1-2H3
• InChIKey: XAVWCIAFIMDHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.490519
• LogD (pH = 7.4): 2.7702963
• Log P: 2.7753353
• Molar Refractivity: 112.2801 cm^3
• Polarizability: 44.249836 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -2.9
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7