(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 499451
• Molecular Formular: C16H27NO3
• Molecular Mass: 281.39048
• Monoisotopic Mass: 281.19909373
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1oc(cc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)CC
• InChI: InChI=1S/C16H27NO3/c1-4-14-5-6-15(20-14)12-17-9-7-16(18,8-10-19-3)13(2)11-17/h5-6,13,18H,4,7-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: OXALBHISROZGJE-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4101529
• LogD (pH = 7.4): 0.34755507
• Log P: 1.4311091
• Molar Refractivity: 80.6045 cm^3
• Polarizability: 31.32087 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: 1.56
• LOG S: -1.58
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6