2-[1-(3-butanamidobenzoyl)-3-oxopiperazin-2-yl]acetic acid

• ChemBase ID: 847392
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N1(C(=O)c2cc(NC(=O)CCC)ccc2)C(C(=O)NCC1)CC(=O)O
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N1CCNC(=O)C1CC(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-2-4-14(21)19-12-6-3-5-11(9-12)17(25)20-8-7-18-16(24)13(20)10-15(22)23/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: KVYVCFBVYQVRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-butanamidobenzoyl)-3-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [1-(3-butanamidobenzoyl)-3-oxopiperazin-2-yl]acetic acid
• Synonyms: {1-[3-(butyrylamino)benzoyl]-3-oxopiperazin-2-yl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.65
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: 1.07

JChem

• Molar Refractivity: 90.3845 cm^3
• Polarizability: 33.879356 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8760362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3246057
• LogD (pH = 7.4): -2.921611
• Log P: 0.30419728