1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 456196
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(C(=O)N)CCC1)CCc1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)29(27,28)21-23-13-19(15-24-11-6-9-18(14-24)20(22)26)25(21)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,16,18H,6,9-12,14-15H2,1-2H3,(H2,22,26)
• InChIKey: CGHBVDWGHNTUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5250893
• LogD (pH = 7.4): 1.9674644
• Log P: 1.9773796
• Molar Refractivity: 114.2257 cm^3
• Polarizability: 44.847034 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: 2.18
• LOG S: -1.75
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7