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

• ChemBase ID: 662960
• Molecular Formular: C12H21N3O3S
• Molecular Mass: 287.37844
• Monoisotopic Mass: 287.13036255
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CCOC)CCC1)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N3O3S/c1-18-9-8-14-7-5-13-12(14)11-4-3-6-15(10-11)19(2,16)17/h5,7,11H,3-4,6,8-10H2,1-2H3
• InChIKey: DOXOZHLYFLZEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.139223
• LogD (pH = 7.4): -0.5087696
• Log P: -0.4809925
• Molar Refractivity: 72.8382 cm^3
• Polarizability: 28.971527 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -2.63
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4