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

• ChemBase ID: 331513
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H21NO5/c1-11(2)10-23-14-5-3-12(4-6-14)16(20)18-8-7-13(19)9-15(18)17(21)22/h3-6,13,15,19H,1,7-10H2,2H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: KNUZESXWDAQAAY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2867725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0992426
• LogD (pH = 7.4): -2.3326957
• Log P: 1.0961772
• Molar Refractivity: 84.3919 cm^3
• Polarizability: 32.461002 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: 1.03
• LOG S: -2.41
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5