ethyl 4-({[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase ID: 731664
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NC2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H26N4O4/c1-2-27-19(26)22-11-8-14(9-12-22)20-18(25)21-15-5-3-6-16(13-15)23-10-4-7-17(23)24/h3,5-6,13-14H,2,4,7-12H2,1H3,(H2,20,21,25)
• InChIKey: WFDYINGJEUVXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[({[3-(2-oxopyrrolidin-1-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65966564
• LogD (pH = 7.4): 0.6596651
• Log P: 0.65966564
• Molar Refractivity: 101.4631 cm^3
• Polarizability: 38.29548 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -3.0
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5