1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 251785
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-23-16-9-8-15(13-6-2-3-7-14(13)16)17(20)19-10-4-5-12(11-19)18(21)22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,21,22)
• InChIKey: ZWWSLGSGAWJFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-methoxy-1-naphthoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07838484
• PubChem SID: 164307695
• PubChem CID: 16227018

CALCULATED PROPERTIES

• Acid pKa: 4.0899796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9087151
• LogD (pH = 7.4): -0.77317274
• Log P: 2.3320618
• Molar Refractivity: 86.0711 cm^3
• Polarizability: 34.014153 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%