1-(4-methoxynaphthalene-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 251784
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(c1c2c(c(cc1)OC)cccc2)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-23-16-7-6-15(13-4-2-3-5-14(13)16)17(20)19-10-8-12(9-11-19)18(21)22/h2-7,12H,8-11H2,1H3,(H,21,22)
• InChIKey: NATACBSMEZFBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxynaphthalene-1-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxynaphthalene-1-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-methoxy-1-naphthoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07847861
• PubChem SID: 164307694
• PubChem CID: 9106592

CALCULATED PROPERTIES

• Acid pKa: 4.1149683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77665186
• LogD (pH = 7.4): -0.9133394
• Log P: 2.1761544
• Molar Refractivity: 86.2251 cm^3
• Polarizability: 34.014156 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 257°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%