1-(naphthalen-2-ylmethyl)piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15695
• Molecular Formular: C17H20ClNO2
• Molecular Mass: 305.7992
• Monoisotopic Mass: 305.11825657
• SMILES: Cl.c12c(cc(cc1)CN1CC(CCC1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C17H19NO2.ClH/c19-17(20)16-6-3-9-18(12-16)11-13-7-8-14-4-1-2-5-15(14)10-13;/h1-2,4-5,7-8,10,16H,3,6,9,11-12H2,(H,19,20);1H
• InChIKey: FKMHDONGVLXODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-ylmethyl)piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(naphthalen-2-ylmethyl)piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(2-Naphthylmethyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06801132
• PubChem SID: 160979002
• PubChem CID: 45075012

CALCULATED PROPERTIES

• Acid pKa: 3.7439659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3973316
• LogD (pH = 7.4): 0.4012356
• Log P: 0.40250352
• Molar Refractivity: 79.2788 cm^3
• Polarizability: 32.063652 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false