{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 398957
• Molecular Formular: C21H35N3O4S
• Molecular Mass: 425.5853
• Monoisotopic Mass: 425.23482762
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1OCCOC1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CC1COCCO1
• InChI: InChI=1S/C21H35N3O4S/c1-23(14-20-15-27-9-10-28-20)13-19-11-22-21(29(25,26)16-18-7-8-18)24(19)12-17-5-3-2-4-6-17/h11,17-18,20H,2-10,12-16H2,1H3
• InChIKey: KCIWHJRPGRULCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.965267
• LogD (pH = 7.4): 2.2992878
• Log P: 2.3057492
• Molar Refractivity: 113.1988 cm^3
• Polarizability: 45.117825 Å^3
• Polar Surface Area: 73.66 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: 2.96
• LOG S: -1.08
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 9