(2R,4S)-4-hydroxy-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-2-carboxylic acid

• ChemBase ID: 508486
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)c2c(NCC=C)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-8-17-13-6-4-3-5-12(13)15(20)18-9-7-11(19)10-14(18)16(21)22/h2-6,11,14,17,19H,1,7-10H2,(H,21,22)/t11-,14+/m0/s1
• InChIKey: URJRUVACVGHDSL-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-ylamino)benzoyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[2-(allylamino)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8543293
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6009742
• LogD (pH = 7.4): -2.1432695
• Log P: 0.88531274
• Molar Refractivity: 83.8405 cm^3
• Polarizability: 31.077183 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.46
• LOG S: -1.81
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5