(3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 765003
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C18H24N2O3S/c1-11(2)8-13-9-16(23-19-13)18(22)20-6-4-14(15(21)10-20)17-12(3)5-7-24-17/h5,7,9,11,14-15,21H,4,6,8,10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SKTVWAJWZGGMBK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.81982
• LogD (pH = 7.4): 2.8198206
• Log P: 2.8198206
• Molar Refractivity: 94.6737 cm^3
• Polarizability: 35.591057 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.17
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4