(2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid

• ChemBase ID: 608049
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: N1(C(=O)c2c(OCC=C)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H19NO5/c1-2-9-22-14-6-4-3-5-12(14)15(19)17-8-7-11(18)10-13(17)16(20)21/h2-6,11,13,18H,1,7-10H2,(H,20,21)/t11-,13+/m0/s1
• InChIKey: QVZJCHGEASKCDY-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[2-(allyloxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.486977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.151381
• LogD (pH = 7.4): -2.5264196
• Log P: 0.852816
• Molar Refractivity: 80.1099 cm^3
• Polarizability: 30.632479 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -1.96
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5