2,3,5,6-tetramethyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide

• ChemBase ID: 401722
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C21H33N3O2/c1-14(2)23-9-11-24(12-10-23)19(25)7-8-22-21(26)20-17(5)15(3)13-16(4)18(20)6/h13-14H,7-12H2,1-6H3,(H,22,26)
• InChIKey: NEKLEOUVQZVVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethyl-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide
• IUPAC Traditional name: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzamide
• Synonyms: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97930104
• LogD (pH = 7.4): 2.6576195
• Log P: 3.0771558
• Molar Refractivity: 107.815 cm^3
• Polarizability: 40.639244 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: 3.43
• LOG S: -4.75
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5