4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 767154
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3CC(O)(CO)CCC3)cccc2)CC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c20-13-17(22)6-3-7-19(12-17)16(21)14-4-1-2-5-15(14)18-8-10-25(23,24)11-9-18/h1-2,4-5,20,22H,3,6-13H2
• InChIKey: ONUAPBNDFIMDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 1-[2-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9512327
• LogD (pH = 7.4): -0.9512322
• Log P: -0.9512319
• Molar Refractivity: 94.6456 cm^3
• Polarizability: 36.759533 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.03
• LOG S: -0.61
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3