1-(3-aminophenyl)piperidine-4-carboxamide

• ChemBase ID: 278108
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2cc(N)ccc2)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cccc(c1)N
• InChI: InChI=1S/C12H17N3O/c13-10-2-1-3-11(8-10)15-6-4-9(5-7-15)12(14)16/h1-3,8-9H,4-7,13H2,(H2,14,16)
• InChIKey: LKZXTUGJNPPZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-aminophenyl)piperidine-4-carboxamide
• Synonyms: 1-(3-aminophenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11132683
• PubChem SID: 164334018
• PubChem CID: 43132694

CALCULATED PROPERTIES

• Acid pKa: 16.69915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014577588
• LogD (pH = 7.4): 0.50668144
• Log P: 0.51853174
• Molar Refractivity: 65.3911 cm^3
• Polarizability: 24.136683 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.684

Product Information

• Purity: 95%