(3S,4R)-1-[4-(furan-2-yl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 392717
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C17H19NO4/c1-17(21)8-9-18(11-15(17)19)16(20)13-6-4-12(5-7-13)14-3-2-10-22-14/h2-7,10,15,19,21H,8-9,11H2,1H3/t15-,17+/m0/s1
• InChIKey: IHUHGSMFEBRFQV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[4-(furan-2-yl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[4-(furan-2-yl)benzoyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[4-(2-furyl)benzoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Polarizability: 32.534477 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.46609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8870517
• LogD (pH = 7.4): 0.88705146
• Log P: 0.8870518
• Molar Refractivity: 81.9165 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.06