ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate

• ChemBase ID: 401024
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)CCC(=O)NC
• InChI: InChI=1S/C18H26N4O4/c1-3-26-18(25)22-11-9-21(10-12-22)17(24)20-15-6-4-5-14(13-15)7-8-16(23)19-2/h4-6,13H,3,7-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: LOEGBLIENIGGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({3-[2-(methylcarbamoyl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[({3-[3-(methylamino)-3-oxopropyl]phenyl}amino)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87392616
• LogD (pH = 7.4): 0.87392575
• Log P: 0.8739262
• Molar Refractivity: 98.7121 cm^3
• Polarizability: 37.190445 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.89
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6