2-[4-(aminomethyl)piperidin-1-yl]pyridine-3-carboxamide dihydrochloride

• ChemBase ID: 278039
• Molecular Formular: C12H20Cl2N4O
• Molecular Mass: 307.2194
• Monoisotopic Mass: 306.10141664
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)c1ncccc1C(=O)N.Cl.Cl
• InChI: InChI=1S/C12H18N4O.2ClH/c13-8-9-3-6-16(7-4-9)12-10(11(14)17)2-1-5-15-12;;/h1-2,5,9H,3-4,6-8,13H2,(H2,14,17);2*1H
• InChIKey: LOYMLRMQGMCCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]pyridine-3-carboxamide dihydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]pyridine-3-carboxamide dihydrochloride
• Synonyms: 2-[4-(aminomethyl)piperidin-1-yl]pyridine-3-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD19982486
• PubChem SID: 164333949
• PubChem CID: 53618872

CALCULATED PROPERTIES

• Acid pKa: 13.748556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1936154
• LogD (pH = 7.4): -2.633212
• Log P: -0.019506384
• Molar Refractivity: 67.9214 cm^3
• Polarizability: 25.25484 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): -0.186

Product Information

• Purity: 95%