(1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 552782
• Molecular Formular: C20H35N3O4S
• Molecular Mass: 413.5746
• Monoisotopic Mass: 413.23482762
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCC(C1)CO
• InChI: InChI=1S/C20H35N3O4S/c1-27-11-10-23-19(14-22-9-5-8-18(13-22)15-24)12-21-20(23)28(25,26)16-17-6-3-2-4-7-17/h12,17-18,24H,2-11,13-16H2,1H3
• InChIKey: VEYAQKIYADJEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.210566
• LogD (pH = 7.4): 1.4988717
• Log P: 1.5041224
• Molar Refractivity: 110.9556 cm^3
• Polarizability: 43.931335 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -2.26
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8