1-(2-ethylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase ID: 390067
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-2-14-7-3-4-8-15(14)17(22)21-12-9-19-13-16(21)18(23)20-10-5-6-11-20/h3-4,7-8,16,19H,2,5-6,9-13H2,1H3
• InChIKey: ZDUVLTUJCJHDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-ethylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• Synonyms: 1-(2-ethylbenzoyl)-2-(1-pyrrolidinylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.839087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14207259
• LogD (pH = 7.4): 1.2632059
• Log P: 1.4294465
• Molar Refractivity: 90.3139 cm^3
• Polarizability: 34.618027 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.36
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3