4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 710608
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCOC)CC1)Cc1ccccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O3S/c1-24-14-13-20-12-9-19-18(20)17-7-10-21(11-8-17)25(22,23)15-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3
• InChIKey: OQIFQRPOAJDXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-phenylmethanesulfonylpiperidine
• Synonyms: 1-(benzylsulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56736
• LogD (pH = 7.4): 1.2102644
• Log P: 1.2397624
• Molar Refractivity: 97.7286 cm^3
• Polarizability: 38.512413 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.35