N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(2-methylphenyl)sulfanyl]acetamide

• ChemBase ID: 734479
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: N(C(=O)CSc1c(C)cccc1)[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CSc1ccccc1C
• InChI: InChI=1S/C14H20N2O2S/c1-10-4-2-3-5-13(10)19-9-14(18)16-11-6-7-15-8-12(11)17/h2-5,11-12,15,17H,6-9H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: WRNMGCKETYIUJY-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(2-methylphenyl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[(2-methylphenyl)sulfanyl]acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[(2-methylphenyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965422
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5055227
• LogD (pH = 7.4): -1.3360724
• Log P: 0.6517307
• Molar Refractivity: 78.0627 cm^3
• Polarizability: 30.654034 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.7
• LOG S: -1.84
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4