ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate

• ChemBase ID: 551486
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H22ClN3O3/c1-2-27-19(25)16-12-15(8-9-17(16)21)23-20(26)24-11-10-22-18(13-24)14-6-4-3-5-7-14/h3-9,12,18,22H,2,10-11,13H2,1H3,(H,23,26)
• InChIKey: ACNCILCEJWTWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-(3-phenylpiperazine-1-carbonylamino)benzoate
• Synonyms: ethyl 2-chloro-5-{[(3-phenylpiperazin-1-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.029385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.834087
• LogD (pH = 7.4): 3.3222506
• Log P: 3.5374043
• Molar Refractivity: 106.008 cm^3
• Polarizability: 40.416832 Å^3
• Polar Surface Area: 70.67 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: 3.48
• LOG S: -5.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5