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

• ChemBase ID: 571646
• Molecular Formular: C19H32N2O3
• Molecular Mass: 336.46898
• Monoisotopic Mass: 336.24129289
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)CC
• InChI: InChI=1S/C19H32N2O3/c1-6-16-15(13-20(7-2)8-3)11-17(24-16)18(22)21-10-9-19(5,23)14(4)12-21/h11,14,23H,6-10,12-13H2,1-5H3/t14-,19+/m1/s1
• InChIKey: QNGLYBNGGYMLBN-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84905344
• LogD (pH = 7.4): 0.9250799
• Log P: 1.7865411
• Molar Refractivity: 97.8132 cm^3
• Polarizability: 37.15351 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: 2.81
• LOG S: -4.05
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6