3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 313459
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1occc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H21N3O4S/c1-12-7-10-27-18(12)13-6-8-22(11-14(13)23)17(24)5-4-16-20-19(21-26-16)15-3-2-9-25-15/h2-3,7,9-10,13-14,23H,4-6,8,11H2,1H3/t13-,14-/m1/s1
• InChIKey: QNILEIVECNSNMC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5798635
• LogD (pH = 7.4): 2.5798638
• Log P: 2.5798638
• Molar Refractivity: 111.4821 cm^3
• Polarizability: 38.511795 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -3.46
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 5