ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 403563
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C15H22N4O3/c1-3-16-14(20)12-6-5-7-17-13(12)18-8-10-19(11-9-18)15(21)22-4-2/h5-7H,3-4,8-11H2,1-2H3,(H,16,20)
• InChIKey: WXOICWZUKRIBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(ethylcarbamoyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{3-[(ethylamino)carbonyl]-2-pyridinyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7999186
• LogD (pH = 7.4): 0.9372217
• Log P: 0.9393121
• Molar Refractivity: 84.0604 cm^3
• Polarizability: 31.203543 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5