propan-2-yl 4-chloro-3-{[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase ID: 484052
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: C(=O)(N1C(C(=O)NCC1)C(C)C)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)N1CCNC(=O)C1C(C)C)Cl)C
• InChI: InChI=1S/C18H24ClN3O4/c1-10(2)15-16(23)20-7-8-22(15)18(25)21-14-9-12(5-6-13(14)19)17(24)26-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3,(H,20,23)(H,21,25)
• InChIKey: INSCQBBICGFKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-{[3-oxo-2-(propan-2-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-(2-isopropyl-3-oxopiperazine-1-carbonylamino)benzoate
• Synonyms: isopropyl 4-chloro-3-{[(2-isopropyl-3-oxopiperazin-1-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8851185
• LogD (pH = 7.4): 2.8851018
• Log P: 2.8851187
• Molar Refractivity: 99.7126 cm^3
• Polarizability: 37.94613 Å^3
• Polar Surface Area: 87.74 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: 1.84
• LOG S: -3.56
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5