N-ethyl-2-{4-[4-(propan-2-yl)benzoyl]piperazin-1-yl}acetamide

• ChemBase ID: 576015
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-19-17(22)13-20-9-11-21(12-10-20)18(23)16-7-5-15(6-8-16)14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)
• InChIKey: GWWGEJHHSZZYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[4-(propan-2-yl)benzoyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-[4-(4-isopropylbenzoyl)piperazin-1-yl]acetamide
• Synonyms: N-ethyl-2-[4-(4-isopropylbenzoyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3010594
• LogD (pH = 7.4): 1.6091335
• Log P: 1.6148916
• Molar Refractivity: 92.7228 cm^3
• Polarizability: 35.34336 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5