3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase ID: 443473
• Molecular Formular: C13H24N2O3S
• Molecular Mass: 288.40626
• Monoisotopic Mass: 288.15076364
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCSCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCSCC1
• InChI: InChI=1S/C13H24N2O3S/c1-18-8-5-15-4-2-3-13(17,12(15)16)11-14-6-9-19-10-7-14/h17H,2-11H2,1H3
• InChIKey: DFYKDLZWEXFQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.0
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.2331324
• LogD (pH = 7.4): -1.4787858
• Log P: -0.37364477
• Molar Refractivity: 77.6352 cm^3
• Polarizability: 30.352392 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.442754
• H Acceptors: 4