1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase ID: 397193
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: C(=O)(C(=O)c1occc1)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C16H17NO4S/c1-10-5-8-22-15(10)11-4-6-17(9-12(11)18)16(20)14(19)13-3-2-7-21-13/h2-3,5,7-8,11-12,18H,4,6,9H2,1H3/t11-,12-/m1/s1
• InChIKey: QGSVQGQZIUCBNF-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethane-1,2-dione
• Synonyms: 1-(2-furyl)-2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8916857
• LogD (pH = 7.4): 1.8916857
• Log P: 1.8916857
• Molar Refractivity: 82.3186 cm^3
• Polarizability: 31.324488 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -2.75
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3