1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine

• ChemBase ID: 781617
• Molecular Formular: C23H39N3O3S
• Molecular Mass: 437.63906
• Monoisotopic Mass: 437.27121312
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(CC=C)(CC=C)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCC1(CC=C)CC=C
• InChI: InChI=1S/C23H39N3O3S/c1-7-11-23(12-8-2)13-9-10-14-25(23)18-20-17-24-21(26(20)15-16-29-6)30(27,28)19-22(3,4)5/h7-8,17H,1-2,9-16,18-19H2,3-6H3
• InChIKey: GIHDBHRJTIJPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC Traditional name: 1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2,2-bis(prop-2-en-1-yl)piperidine
• Synonyms: 2,2-diallyl-1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8221555
• LogD (pH = 7.4): 3.9832132
• Log P: 4.06565
• Molar Refractivity: 124.4466 cm^3
• Polarizability: 49.051872 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.6
• LOG S: -2.2
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11