4-{3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 464992
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3CC([C@](CC3)(O)C)(C)C)ccc2)CC1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H28N2O4S/c1-18(2)14-21(8-7-19(18,3)23)17(22)15-5-4-6-16(13-15)20-9-11-26(24,25)12-10-20/h4-6,13,23H,7-12,14H2,1-3H3/t19-/m0/s1
• InChIKey: QPFABNPGEUVMBA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (4S*)-1-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5038805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6099416
• LogD (pH = 7.4): 0.6099502
• Log P: 0.6099503
• Molar Refractivity: 102.082 cm^3
• Polarizability: 39.766113 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.4
• LOG S: -2.94
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2