(3E)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}hex-3-enamide

• ChemBase ID: 639667
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H22N2O2/c1-2-3-4-5-12(16)14-8-10-6-7-13-9-11(10)15/h3-4,10-11,13,15H,2,5-9H2,1H3,(H,14,16)/b4-3+/t10-,11+/m0/s1
• InChIKey: PDTNMRBYXFCIFL-MJKAUQOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}hex-3-enamide
• IUPAC Traditional name: (3E)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}hex-3-enamide
• Synonyms: (3E)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}hex-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2236044
• LogD (pH = 7.4): -2.0675373
• Log P: -0.063280016
• Molar Refractivity: 65.1462 cm^3
• Polarizability: 25.216312 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.04
• LOG S: -2.2
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5