N-(piperidin-4-ylmethyl)pyridine-2-carboxamide dihydrochloride

• ChemBase ID: 240296
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: C(=O)(NCC1CCNCC1)c1ncccc1.Cl.Cl
• Canonical SMILES: O=C(c1ccccn1)NCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c16-12(11-3-1-2-6-14-11)15-9-10-4-7-13-8-5-10;;/h1-3,6,10,13H,4-5,7-9H2,(H,15,16);2*1H
• InChIKey: LKELOHFWAFAIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-ylmethyl)pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-(piperidin-4-ylmethyl)pyridine-2-carboxamide dihydrochloride
• Synonyms: N-(piperidin-4-ylmethyl)pyridine-2-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22392107
• PubChem SID: 164296206
• PubChem CID: 71756518

CALCULATED PROPERTIES

• Acid pKa: 14.580736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9011843
• LogD (pH = 7.4): -2.2335157
• Log P: 0.32009903
• Molar Refractivity: 62.4786 cm^3
• Polarizability: 24.113955 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%