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

• ChemBase ID: 621339
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1C(C)CCCC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCCC1C)C
• InChI: InChI=1S/C21H31N3O2S/c1-17(2)16-27(25,26)21-22-13-20(15-23-12-8-7-9-18(23)3)24(21)14-19-10-5-4-6-11-19/h4-6,10-11,13,17-18H,7-9,12,14-16H2,1-3H3
• InChIKey: MHRMQOHQWKZEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3622901
• LogD (pH = 7.4): 3.841026
• Log P: 3.852315
• Molar Refractivity: 110.6412 cm^3
• Polarizability: 43.70385 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.51
• LOG S: -1.93
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6