N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase ID: 441141
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CNC(=O)C)CC2)O)c(ccs1)C
• Canonical SMILES: CC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C14H20N2O3S/c1-9-4-6-20-14(9)11-3-5-16(8-12(11)18)13(19)7-15-10(2)17/h4,6,11-12,18H,3,5,7-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
• InChIKey: UAQAFNBJENHKHP-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.105018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.012322626
• LogD (pH = 7.4): 0.012321886
• Log P: 0.012322649
• Molar Refractivity: 77.1192 cm^3
• Polarizability: 29.685207 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -1.76
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3