1-(butane-1-sulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 684325
• Molecular Formular: C15H27N3O3S
• Molecular Mass: 329.45818
• Monoisotopic Mass: 329.17731274
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CCOC)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nccn1CCOC
• InChI: InChI=1S/C15H27N3O3S/c1-3-4-13-22(19,20)18-8-5-14(6-9-18)15-16-7-10-17(15)11-12-21-2/h7,10,14H,3-6,8-9,11-13H2,1-2H3
• InChIKey: KQNRYJVKGGYQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(butane-1-sulfonyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(butylsulfonyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16678587
• LogD (pH = 7.4): 0.80969036
• Log P: 0.8391883
• Molar Refractivity: 86.9896 cm^3
• Polarizability: 34.467335 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.94
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7