(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 575054
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: c1(oc(cc1)C)c1ccc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H29NO3/c1-16-14-22(12-10-21(16,23)11-13-24-3)15-18-5-7-19(8-6-18)20-9-4-17(2)25-20/h4-9,16,23H,10-15H2,1-3H3/t16-,21-/m1/s1
• InChIKey: RIBRMDKJLOSZKN-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(5-methyl-2-furyl)benzyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6397785
• LogD (pH = 7.4): 0.958521
• Log P: 2.5558121
• Molar Refractivity: 101.2167 cm^3
• Polarizability: 40.450787 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.2
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6