5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase ID: 499227
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1C(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)CSC(C1=O)(C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-12-4-5-14(19-10-12)18(24)6-8-21(9-7-18)15(22)13-11-25-17(2,3)16(23)20-13/h4-5,10,13,24H,6-9,11H2,1-3H3,(H,20,23)
• InChIKey: WSORIJRYFSYUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC Traditional name: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• Synonyms: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.886307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23693989
• LogD (pH = 7.4): 0.35367265
• Log P: 0.35553196
• Molar Refractivity: 97.4685 cm^3
• Polarizability: 37.96241 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.75
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2