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

• ChemBase ID: 271636
• Molecular Formular: C10H15ClN4O
• Molecular Mass: 242.7053
• Monoisotopic Mass: 242.0934388
• SMILES: N(C(=O)C1CCNCC1)c1ncccn1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ncccn1.Cl
• InChI: InChI=1S/C10H14N4O.ClH/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);1H
• InChIKey: LLZUSHYWYKDQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089398
• PubChem SID: 164327546
• PubChem CID: 50988759

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: 137 - 139°C
• Hydrophobicity(logP): -1.163

Product Information

• Purity: 95%