1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 608855
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: o1c(nnc1C)SCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C17H19N3O5S/c1-10-18-19-17(25-10)26-8-16(22)20-5-4-12(13(21)7-20)11-2-3-14-15(6-11)24-9-23-14/h2-3,6,12-13,21H,4-5,7-9H2,1H3/t12-,13+/m0/s1
• InChIKey: IOYPULGNOULNOV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.094749086
• LogD (pH = 7.4): 0.0947491
• Log P: 0.09474914
• Molar Refractivity: 95.3413 cm^3
• Polarizability: 36.459705 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.32
• LOG S: -2.99
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 4