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

• ChemBase ID: 502428
• Molecular Formular: C20H26FNO3
• Molecular Mass: 347.4237432
• Monoisotopic Mass: 347.18967192
• SMILES: c1(oc(cc1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)c1c(F)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H26FNO3/c1-15-13-22(11-9-20(15,23)10-12-24-2)14-16-7-8-19(25-16)17-5-3-4-6-18(17)21/h3-8,15,23H,9-14H2,1-2H3/t15-,20-/m1/s1
• InChIKey: CZUNPRLYMRFVOP-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5780391
• LogD (pH = 7.4): 1.1385586
• Log P: 2.4189537
• Molar Refractivity: 96.1609 cm^3
• Polarizability: 38.319084 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: 2.98
• LOG S: -3.27
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6