1-[3-(aminomethyl)pyridin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 270536
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(N2CCC(C(=O)N)CC2)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C12H18N4O/c13-8-10-2-1-5-15-12(10)16-6-3-9(4-7-16)11(14)17/h1-2,5,9H,3-4,6-8,13H2,(H2,14,17)
• InChIKey: FLLKLLDZTJMJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyridin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(aminomethyl)pyridin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-[3-(aminomethyl)pyridin-2-yl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09732272
• PubChem SID: 164326446
• PubChem CID: 16785528

CALCULATED PROPERTIES

• Acid pKa: 16.162613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0140784
• LogD (pH = 7.4): -1.4977901
• Log P: -0.14998876
• Molar Refractivity: 67.3207 cm^3
• Polarizability: 25.46373 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -1.453

Product Information

• Purity: 95%