4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}morpholine

• ChemBase ID: 584832
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCOCC1)CC1CCCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCCC1)CN1CCOCC1)CC1CC1
• InChI: InChI=1S/C19H31N3O3S/c23-26(24,15-17-6-7-17)19-20-12-18(14-21-8-10-25-11-9-21)22(19)13-16-4-2-1-3-5-16/h12,16-17H,1-11,13-15H2
• InChIKey: HQIBUDDVFBSVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}morpholine
• Synonyms: 4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.289206
• LogD (pH = 7.4): 2.29291
• Log P: 2.2929575
• Molar Refractivity: 102.4851 cm^3
• Polarizability: 40.73092 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: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -1.02
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7