(3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 492323
• Molecular Formular: C20H33NO3S
• Molecular Mass: 367.54592
• Monoisotopic Mass: 367.21811492
• SMILES: c1(oc(cc1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)SC1CCCCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H33NO3S/c1-16-14-21(12-10-20(16,22)11-13-23-2)15-17-8-9-19(24-17)25-18-6-4-3-5-7-18/h8-9,16,18,22H,3-7,10-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: QUCXXQRNAMLVRT-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-{[5-(cyclohexylthio)-2-furyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55212474
• LogD (pH = 7.4): 2.3161585
• Log P: 3.018248
• Molar Refractivity: 104.0556 cm^3
• Polarizability: 41.099354 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -3.78
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 7