methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 457173
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)c1cc(ncc1)NC
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C13H18N4O3/c1-14-11-9-10(3-4-15-11)12(18)16-5-7-17(8-6-16)13(19)20-2/h3-4,9H,5-8H2,1-2H3,(H,14,15)
• InChIKey: JRVJGYPJTGJUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[2-(methylamino)pyridine-4-carbonyl]piperazine-1-carboxylate
• Synonyms: methyl 4-[2-(methylamino)isonicotinoyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.27429587
• LogD (pH = 7.4): -0.18713523
• Log P: -0.18589348
• Molar Refractivity: 75.2251 cm^3
• Polarizability: 27.543467 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.74
• LOG S: -1.91
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4