N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 511258
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(NC(CN1CCN(CC1)C)(C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(CN1CCN(CC1)C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)14-25-18-8-6-7-17(13-18)19(24)21-20(3,4)15-23-11-9-22(5)10-12-23/h6-8,13H,1,9-12,14-15H2,2-5H3,(H,21,24)
• InChIKey: KHDFEEPPYPSNNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[1,1-dimethyl-2-(4-methylpiperazin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1681235
• LogD (pH = 7.4): 1.6058875
• Log P: 2.4274178
• Molar Refractivity: 103.0672 cm^3
• Polarizability: 39.864307 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7