(2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 401477
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H25NO5/c1-3-23-11-13-8-12(4-5-16(13)22-2)10-18-7-6-14(19)9-15(18)17(20)21/h4-5,8,14-15,19H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: XQCBONBTAZEZBX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0915772
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7309072
• LogD (pH = 7.4): -1.750985
• Log P: -1.7307568
• Molar Refractivity: 86.9338 cm^3
• Polarizability: 33.900414 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.78
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7