N-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase ID: 542738
• Molecular Formular: C22H33N3O2S
• Molecular Mass: 403.58132
• Monoisotopic Mass: 403.22934831
• SMILES: c1(n(c(cn1)CN(C1CCCCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(C1CCCCC1)C
• InChI: InChI=1S/C22H33N3O2S/c1-3-28(26,27)22-23-17-21(18-24(2)20-14-8-5-9-15-20)25(22)16-10-13-19-11-6-4-7-12-19/h4,6-7,11-12,17,20H,3,5,8-10,13-16,18H2,1-2H3
• InChIKey: RYPYKVCJMOCJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine
• IUPAC Traditional name: N-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-N-methylcyclohexanamine
• Synonyms: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methylcyclohexanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6360464
• LogD (pH = 7.4): 4.0578003
• Log P: 4.230379
• Molar Refractivity: 115.455 cm^3
• Polarizability: 45.470333 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.61
• LOG S: -3.32
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8