1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 792313
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CCC(C(=O)N)CC1)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)13-25-19(14-24-10-8-18(9-11-24)20(22)26)12-23-21(25)29(27,28)15-17-6-4-3-5-7-17/h3-7,12,16,18H,8-11,13-15H2,1-2H3,(H2,22,26)
• InChIKey: REBCXMXFIUOPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5180218
• LogD (pH = 7.4): 1.8452682
• Log P: 1.8515419
• Molar Refractivity: 114.2845 cm^3
• Polarizability: 44.92004 Å^3
• Polar Surface Area: 98.29 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: 1.36
• LOG S: -1.46
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7