1-(2-aminophenyl)piperidine-4-carboxamide

• ChemBase ID: 266589
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2c(N)cccc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C12H17N3O/c13-10-3-1-2-4-11(10)15-7-5-9(6-8-15)12(14)16/h1-4,9H,5-8,13H2,(H2,14,16)
• InChIKey: JVCKBCDBNNVCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09740101
• PubChem SID: 164322499
• PubChem CID: 16793282

CALCULATED PROPERTIES

• Acid pKa: 16.701107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3503969
• LogD (pH = 7.4): 0.51595306
• Log P: 0.51853174
• Molar Refractivity: 65.3911 cm^3
• Polarizability: 24.136837 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.684

Product Information

• Purity: 95%