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

• ChemBase ID: 466782
• Molecular Formular: C20H35N3O3S
• Molecular Mass: 397.5752
• Monoisotopic Mass: 397.239913
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1C(C)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCCC1C
• InChI: InChI=1S/C20H35N3O3S/c1-17-8-6-7-11-22(17)15-19-14-21-20(23(19)12-13-26-2)27(24,25)16-18-9-4-3-5-10-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: IGKRCRYKYRIWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5288835
• LogD (pH = 7.4): 2.9419549
• Log P: 2.9508464
• Molar Refractivity: 109.0729 cm^3
• Polarizability: 43.29106 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.73
• LOG S: -1.75
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7