ethyl 4-({4-[2-(pyridin-2-yl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate

• ChemBase ID: 780237
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-21(27)25-15-13-24(14-16-25)20(26)23-19-10-7-17(8-11-19)6-9-18-5-3-4-12-22-18/h3-5,7-8,10-12H,2,6,9,13-16H2,1H3,(H,23,26)
• InChIKey: RZVBDLJKNRNNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({4-[2-(pyridin-2-yl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({4-[2-(pyridin-2-yl)ethyl]phenyl}carbamoyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-({[4-(2-pyridin-2-ylethyl)phenyl]amino}carbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2399495
• LogD (pH = 7.4): 2.5611115
• Log P: 2.567482
• Molar Refractivity: 107.8421 cm^3
• Polarizability: 40.79855 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.24
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6