ethyl 4-[2-(1H-pyrazol-1-yl)acetamido]piperidine-1-carboxylate

• ChemBase ID: 616539
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Cn2nccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C13H20N4O3/c1-2-20-13(19)16-8-4-11(5-9-16)15-12(18)10-17-7-3-6-14-17/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,15,18)
• InChIKey: OETGFXDMLKOTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(1H-pyrazol-1-yl)acetamido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(pyrazol-1-yl)acetamido]piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1H-pyrazol-1-ylacetyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9972925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47449017
• LogD (pH = 7.4): -0.47437924
• Log P: -0.4743778
• Molar Refractivity: 83.8594 cm^3
• Polarizability: 28.0061 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.28
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3