3-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 511668
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(c2cnccc2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H34N4O3S/c1-22(2,3)17-30(27,28)21-24-15-19(26(21)12-13-29-4)16-25-11-6-5-9-20(25)18-8-7-10-23-14-18/h7-8,10,14-15,20H,5-6,9,11-13,16-17H2,1-4H3
• InChIKey: JWTCMTDMRSSPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4621823
• LogD (pH = 7.4): 2.6066704
• Log P: 2.60886
• Molar Refractivity: 119.1773 cm^3
• Polarizability: 47.18422 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.67
• LOG S: -1.69
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8