N-(pyrimidin-2-yl)piperidine-4-carboxamide dihydrochloride

• ChemBase ID: 272091
• Molecular Formular: C10H16Cl2N4O
• Molecular Mass: 279.16624
• Monoisotopic Mass: 278.07011651
• SMILES: N(C(=O)C1CCNCC1)c1ncccn1.Cl.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ncccn1.Cl.Cl
• InChI: InChI=1S/C10H14N4O.2ClH/c15-9(8-2-6-11-7-3-8)14-10-12-4-1-5-13-10;;/h1,4-5,8,11H,2-3,6-7H2,(H,12,13,14,15);2*1H
• InChIKey: ZOZKXBCQYOMYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-2-yl)piperidine-4-carboxamide dihydrochloride
• IUPAC Traditional name: N-(pyrimidin-2-yl)piperidine-4-carboxamide dihydrochloride
• Synonyms: N-(pyrimidin-2-yl)piperidine-4-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD18089497
• PubChem SID: 164328001
• PubChem CID: 50988436

CALCULATED PROPERTIES

• Acid pKa: 11.985526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1561606
• LogD (pH = 7.4): -2.5715504
• Log P: -0.030449172
• Molar Refractivity: 57.9629 cm^3
• Polarizability: 21.602009 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -1.163

Product Information

• Purity: 95%