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

• ChemBase ID: 251214
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C17H17NO3/c19-16(18-10-8-13(9-11-18)17(20)21)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,20,21)
• InChIKey: XAEDBDNELKMGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07690526
• PubChem SID: 164307124
• PubChem CID: 7131654

CALCULATED PROPERTIES

• Acid pKa: 4.240508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.053379
• LogD (pH = 7.4): -0.6716783
• Log P: 2.3338256
• Molar Refractivity: 79.7619 cm^3
• Polarizability: 31.494812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%