(2R,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 844353
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: N1(C(=O)c2c(OCCOCC)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H23NO6/c1-2-23-9-10-24-15-6-4-3-5-13(15)16(20)18-8-7-12(19)11-14(18)17(21)22/h3-6,12,14,19H,2,7-11H2,1H3,(H,21,22)/t12-,14+/m0/s1
• InChIKey: GWLAHVYAMLPXIL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.41951
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6375141
• LogD (pH = 7.4): -2.9665043
• Log P: 0.4313986
• Molar Refractivity: 86.7393 cm^3
• Polarizability: 33.444607 Å^3
• Polar Surface Area: 96.3 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: 0.13
• LOG S: -1.77
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 7