(2R,4S)-4-hydroxy-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidine-2-carboxylic acid

• ChemBase ID: 320046
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H23NO4/c1-3-4-13-9-12(5-6-16(13)22-2)11-18-8-7-14(19)10-15(18)17(20)21/h3,5-6,9,14-15,19H,1,4,7-8,10-11H2,2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: HPNPFHIXBBLCOD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(3-allyl-4-methoxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2893834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86481434
• LogD (pH = 7.4): -0.87762
• Log P: -0.86474824
• Molar Refractivity: 84.9054 cm^3
• Polarizability: 32.946255 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -4.3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6