1-(2-methoxyethyl)-2-(3-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 19329
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN1C(=O)CCC(C1c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-21-9-8-17-14(18)7-6-13(16(19)20)15(17)11-4-3-5-12(10-11)22-2/h3-5,10,13,15H,6-9H2,1-2H3,(H,19,20)
• InChIKey: PZYQDWWXWZIUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-(3-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-(3-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-(2-Methoxy-ethyl)-2-(3-methoxy-phenyl)-6-oxo-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377848
• PubChem SID: 160982636
• PubChem CID: 18524453

CALCULATED PROPERTIES

• Acid pKa: 4.170389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2998723
• LogD (pH = 7.4): -2.0065064
• Log P: 1.0468808
• Molar Refractivity: 79.631 cm^3
• Polarizability: 31.154083 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false