1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 322683
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CCC(CC1)O)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)15-27(25,26)20-21-12-18(14-22-10-8-19(24)9-11-22)23(20)13-17-6-4-3-5-7-17/h3-7,12,16,19,24H,8-11,13-15H2,1-2H3
• InChIKey: PDAJSAMPHJSCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7347722
• LogD (pH = 7.4): 1.9008461
• Log P: 1.9034334
• Molar Refractivity: 107.8047 cm^3
• Polarizability: 42.486202 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: 1.91
• LOG S: -2.43
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6