1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine

• ChemBase ID: 436266
• Molecular Formular: C18H33N3O3S
• Molecular Mass: 371.53792
• Monoisotopic Mass: 371.22426293
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCC(CC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC(CC1)C
• InChI: InChI=1S/C18H33N3O3S/c1-15(2)7-12-25(22,23)18-19-13-17(21(18)10-11-24-4)14-20-8-5-16(3)6-9-20/h13,15-16H,5-12,14H2,1-4H3
• InChIKey: CJMFWCYLWIXWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-4-methylpiperidine
• Synonyms: 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8937175
• LogD (pH = 7.4): 2.3089604
• Log P: 2.3179255
• Molar Refractivity: 101.8799 cm^3
• Polarizability: 40.33809 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -1.62
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7