(3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 588232
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: c1(c(oc(c1)CN(CC)CC)c1ccccc1)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)CC
• InChI: InChI=1S/C23H32N2O3/c1-5-24(6-2)16-19-14-20(21(28-19)18-10-8-7-9-11-18)22(26)25-13-12-23(4,27)17(3)15-25/h7-11,14,17,27H,5-6,12-13,15-16H2,1-4H3/t17-,23+/m1/s1
• InChIKey: OFVCIWWBYNMLAF-HXOBKFHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-{5-[(diethylamino)methyl]-2-phenylfuran-3-carbonyl}-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-{5-[(diethylamino)methyl]-2-phenyl-3-furoyl}-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31281555
• LogD (pH = 7.4): 1.4211972
• Log P: 2.6316838
• Molar Refractivity: 113.1532 cm^3
• Polarizability: 44.508656 Å^3
• Polar Surface Area: 56.92 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: 3.25
• LOG S: -4.78
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6