(3R,4R)-1-[1-(3-fluorophenyl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 496799
• Molecular Formular: C20H31FN2O2
• Molecular Mass: 350.4707432
• Monoisotopic Mass: 350.23695646
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(c2cc(F)ccc2)CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)c1cccc(c1)F
• InChI: InChI=1S/C20H31FN2O2/c1-16-15-23(12-8-20(16,24)9-13-25-2)18-6-10-22(11-7-18)19-5-3-4-17(21)14-19/h3-5,14,16,18,24H,6-13,15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: MUQSPHVAZOKBHT-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(3-fluorophenyl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(3-fluorophenyl)piperidin-4-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1'-(3-fluorophenyl)-4-(2-methoxyethyl)-3-methyl-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4088138
• LogD (pH = 7.4): -0.15079486
• Log P: 1.9849339
• Molar Refractivity: 100.0933 cm^3
• Polarizability: 38.285847 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -2.76
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5