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

• ChemBase ID: 320379
• Molecular Formular: C22H33N3O2S
• Molecular Mass: 403.58132
• Monoisotopic Mass: 403.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CC)CCCC1)CCc1ccccc1
• Canonical SMILES: CCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3
• InChIKey: CJSQAPQDPHXMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.610358
• LogD (pH = 7.4): 4.321192
• Log P: 4.3447676
• Molar Refractivity: 115.2604 cm^3
• Polarizability: 45.46916 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.75
• LOG S: -3.06
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6