3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 764982
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCOC)CCC1)Cc1ccccc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O3S/c1-24-13-12-20-11-9-19-18(20)17-8-5-10-21(14-17)25(22,23)15-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-15H2,1H3
• InChIKey: RXLOFIXBPPEGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-phenylmethanesulfonylpiperidine
• Synonyms: 1-(benzylsulfonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73743945
• LogD (pH = 7.4): 1.3678927
• Log P: 1.3956698
• Molar Refractivity: 97.5746 cm^3
• Polarizability: 38.51232 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6