1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine

• ChemBase ID: 495155
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: c1(n(c(cn1)CN1CC(CCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCCC(C1)C
• InChI: InChI=1S/C21H31N3O2S/c1-3-27(25,26)21-22-15-20(17-23-13-7-9-18(2)16-23)24(21)14-8-12-19-10-5-4-6-11-19/h4-6,10-11,15,18H,3,7-9,12-14,16-17H2,1-2H3
• InChIKey: LXGQTHQLGGSQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-3-methylpiperidine
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0942538
• LogD (pH = 7.4): 3.6326284
• Log P: 3.6464474
• Molar Refractivity: 111.0544 cm^3
• Polarizability: 43.62799 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: 4.29
• LOG S: -3.04
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7