3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one

• ChemBase ID: 539949
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(C(=O)N1CCN(c2c(ccc(c2)C)C)CC1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C20H30N4O2/c1-4-22-8-7-21-20(26)18(22)14-19(25)24-11-9-23(10-12-24)17-13-15(2)5-6-16(17)3/h5-6,13,18H,4,7-12,14H2,1-3H3,(H,21,26)
• InChIKey: HUAFMRXXOFSDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• Synonyms: 3-{2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4-ethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.224095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36445874
• LogD (pH = 7.4): 1.5224876
• Log P: 1.6026137
• Molar Refractivity: 104.3471 cm^3
• Polarizability: 39.58282 Å^3
• Polar Surface Area: 55.89 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -2.89
• Polar Surface Area: 55.89 Å^2