(2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 480306
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)C/C=C/CC
• Canonical SMILES: CC/C=C/CC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C12H19NO4/c1-2-3-4-5-11(15)13-7-6-9(14)8-10(13)12(16)17/h3-4,9-10,14H,2,5-8H2,1H3,(H,16,17)/b4-3+/t9-,10+/m0/s1
• InChIKey: SQGVDSGUQLGMHW-FCVPOFOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(3E)-hex-3-enoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0637956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.350958
• LogD (pH = 7.4): -3.0239627
• Log P: 0.09738318
• Molar Refractivity: 63.36 cm^3
• Polarizability: 24.264576 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -0.91
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4