1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 615651
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C17H28N4O4S/c1-13-18-19-15(25-13)26-10-14(22)21-5-4-17(23,16(2,3)11-21)12-20-6-8-24-9-7-20/h23H,4-12H2,1-3H3
• InChIKey: KZNROXKJGVASBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 3,3-dimethyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.928152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0361285
• LogD (pH = 7.4): -1.3126783
• Log P: -0.78907615
• Molar Refractivity: 100.9711 cm^3
• Polarizability: 38.747204 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.16
• LOG S: -3.45
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 5