N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 259859
• Molecular Formular: C10H17ClN4O2
• Molecular Mass: 260.72058
• Monoisotopic Mass: 260.10400348
• SMILES: C1(=NC(=O)CN1C)NC(=O)C1CNCCC1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NC1=NC(=O)CN1C.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c1-14-6-8(15)12-10(14)13-9(16)7-3-2-4-11-5-7;/h7,11H,2-6H2,1H3,(H,12,13,15,16);1H
• InChIKey: VPJGDRJBNBNTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(1-methyl-4-oxo-5H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12912757
• PubChem SID: 164315769
• PubChem CID: 45791460

CALCULATED PROPERTIES

• Acid pKa: 6.915088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.386369
• LogD (pH = 7.4): -3.623953
• Log P: -3.5531726
• Molar Refractivity: 58.0414 cm^3
• Polarizability: 22.420807 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%