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

• ChemBase ID: 434625
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1C(CCO)CCCC1)Cc1ccccc1
• Canonical SMILES: OCCC1CCCCN1Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)17-29(27,28)22-23-14-21(25(22)15-19-8-4-3-5-9-19)16-24-12-7-6-10-20(24)11-13-26/h3-5,8-9,14,18,20,26H,6-7,10-13,15-17H2,1-2H3
• InChIKey: OMQVSYAFJLXDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3923438
• LogD (pH = 7.4): 2.8547091
• Log P: 2.8653648
• Molar Refractivity: 117.0503 cm^3
• Polarizability: 46.166267 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: 3.6
• LOG S: -3.36
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 8