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

• ChemBase ID: 674588
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(c2occc2)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H27NO3/c1-16-14-21(10-8-20(16,22)9-12-23-2)15-17-5-3-6-18(13-17)19-7-4-11-24-19/h3-7,11,13,16,22H,8-10,12,14-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: NSIXVXQLSIZJOB-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7487802
• LogD (pH = 7.4): 0.91637665
• Log P: 2.3562508
• Molar Refractivity: 96.067 cm^3
• Polarizability: 38.685757 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: 2.47
• LOG S: -2.7
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6