1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 543999
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CC(C(=O)N)CCC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)15-29(27,28)21-23-11-19(25(21)12-17-7-4-3-5-8-17)14-24-10-6-9-18(13-24)20(22)26/h3-5,7-8,11,16,18H,6,9-10,12-15H2,1-2H3,(H2,22,26)
• InChIKey: JKYZXADGBHABAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.371335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.557165
• LogD (pH = 7.4): 1.9976041
• Log P: 2.0074494
• Molar Refractivity: 114.1305 cm^3
• Polarizability: 44.922653 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: 2.47
• LOG S: -1.23
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7