ethyl 4-[(1H-imidazole-1-carbonyl)amino]piperidine-1-carboxylate

• ChemBase ID: 280973
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: n1(C(=O)NC2CCN(C(=O)OCC)CC2)cncc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)n1ccnc1
• InChI: InChI=1S/C12H18N4O3/c1-2-19-12(18)15-6-3-10(4-7-15)14-11(17)16-8-5-13-9-16/h5,8-10H,2-4,6-7H2,1H3,(H,14,17)
• InChIKey: SPNAPCHIZUBYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1H-imidazole-1-carbonyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(imidazole-1-carbonylamino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1H-imidazol-1-ylcarbonyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11099715
• PubChem SID: 180666504
• PubChem CID: 39871241

CALCULATED PROPERTIES

• Acid pKa: 15.424245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7060628
• LogD (pH = 7.4): -0.7054923
• Log P: -0.705485
• Molar Refractivity: 67.951 cm^3
• Polarizability: 26.16219 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.706

Product Information

• Purity: 95%