1-[(3-aminophenyl)methyl]piperidine-3-carboxamide

• ChemBase ID: 268569
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C1(C(=O)N)CN(Cc2cc(N)ccc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H19N3O/c14-12-5-1-3-10(7-12)8-16-6-2-4-11(9-16)13(15)17/h1,3,5,7,11H,2,4,6,8-9,14H2,(H2,15,17)
• InChIKey: TXLDVMBIFUACDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]piperidine-3-carboxamide
• Synonyms: 1-[(3-aminophenyl)methyl]piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD09809240
• PubChem SID: 164324479
• PubChem CID: 20114479

CALCULATED PROPERTIES

• Acid pKa: 16.629025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8510098
• LogD (pH = 7.4): -1.4852189
• Log P: 0.5077921
• Molar Refractivity: 69.3512 cm^3
• Polarizability: 26.362017 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%