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

• ChemBase ID: 250141
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C1(N(C(=O)CCC1C(=O)O)CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCN1C(=O)CCC(C1c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C17H23NO4/c1-3-4-11-18-15(19)10-9-13(17(20)21)16(18)12-7-5-6-8-14(12)22-2/h5-8,13,16H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: FZWVAHBTTMGQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339367
• PubChem SID: 164306051
• PubChem CID: 16226716

CALCULATED PROPERTIES

• Acid pKa: 4.334792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2256956
• LogD (pH = 7.4): -0.5196421
• Log P: 2.4177554
• Molar Refractivity: 82.4611 cm^3
• Polarizability: 32.26588 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 2.613

Product Information

• Purity: 95%