2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase ID: 340495
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)23-12-11-22-20(25)18(23)13-19(24)21-10-9-16-5-7-17(8-6-16)26-15(3)4/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: OBVZSKILCXPFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}acetamide
• IUPAC Traditional name: N-[2-(4-isopropoxyphenyl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[2-(4-isopropoxyphenyl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.054970626
• LogD (pH = 7.4): 1.4832531
• Log P: 1.6592761
• Molar Refractivity: 102.2364 cm^3
• Polarizability: 39.999916 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -2.1
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6