4-amino-1-benzylpiperidine-4-carboxylic acid

• ChemBase ID: 248071
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(C(=O)O)(CCN(CC1)Cc1ccccc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c14-13(12(16)17)6-8-15(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10,14H2,(H,16,17)
• InChIKey: UAPJXCZSNCQLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-benzylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-amino-1-benzylpiperidine-4-carboxylic acid
• Synonyms: 4-amino-1-benzylpiperidine-4-carboxylic acid; 4-AMINO-1-BENZYL-PIPERIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 39143-25-4
• MDL Number: MFCD00794952
• PubChem SID: 164303981
• PubChem CID: 1480362

CALCULATED PROPERTIES

• Acid pKa: 2.1799393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3425682
• LogD (pH = 7.4): -1.7903692
• Log P: -1.5818474
• Molar Refractivity: 66.1069 cm^3
• Polarizability: 26.04929 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.034

Product Information

• Purity: 95%; 98%