1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 267251
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(C1CCN(CC1)CCc1ccc(N)cc1)N
• Canonical SMILES: NC(=O)C1CCN(CC1)CCc1ccc(cc1)N
• InChI: InChI=1S/C14H21N3O/c15-13-3-1-11(2-4-13)5-8-17-9-6-12(7-10-17)14(16)18/h1-4,12H,5-10,15H2,(H2,16,18)
• InChIKey: MQCSPKJZWPNXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD12425505
• PubChem SID: 164323161
• PubChem CID: 43519578

CALCULATED PROPERTIES

• Acid pKa: 16.635866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7344844
• LogD (pH = 7.4): -1.3276188
• Log P: 0.64054585
• Molar Refractivity: 74.2602 cm^3
• Polarizability: 28.12925 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%