1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 244670
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)CCCC
• Canonical SMILES: CCCCN1C(=O)CCC(C1c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-14(17(20)21)16(18)12-5-7-13(22-2)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: HOMHZRXKFFIZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06382827
• PubChem SID: 164300580
• PubChem CID: 4961796

CALCULATED PROPERTIES

• Acid pKa: 4.3324966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2235566
• LogD (pH = 7.4): -0.5213477
• Log P: 2.4177554
• Molar Refractivity: 82.4611 cm^3
• Polarizability: 32.265617 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%