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

• ChemBase ID: 545812
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: c1(nnc(o1)COC)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C15H19N3O4S/c1-9-4-6-23-13(9)10-3-5-18(7-11(10)19)15(20)14-17-16-12(22-14)8-21-2/h4,6,10-11,19H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: DGWDQAUOODALLD-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27970812
• LogD (pH = 7.4): 0.2797081
• Log P: 0.27970812
• Molar Refractivity: 86.2831 cm^3
• Polarizability: 31.923979 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -3.04
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4