4-[(2-ethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 538824
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-3-27-18-7-5-4-6-16(18)15-24-9-8-21-20(26)17(24)14-19(25)23-12-10-22(2)11-13-23/h4-7,17H,3,8-15H2,1-2H3,(H,21,26)
• InChIKey: GHWNDVROCZGGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-ethoxyphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(2-ethoxybenzyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9167345
• LogD (pH = 7.4): 0.072459884
• Log P: 0.2514525
• Molar Refractivity: 104.842 cm^3
• Polarizability: 40.8006 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: 1.14
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4