3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 325675
• Molecular Formular: C16H30N4O3
• Molecular Mass: 326.4344
• Monoisotopic Mass: 326.23179084
• SMILES: C1(CC(=O)N2CCN(CC2)CCOC)N(C(C)C)CCNC1=O
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C16H30N4O3/c1-13(2)20-5-4-17-16(22)14(20)12-15(21)19-8-6-18(7-9-19)10-11-23-3/h13-14H,4-12H2,1-3H3,(H,17,22)
• InChIKey: JBQSXDKZAIGFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-isopropyl-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-isopropyl-3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8822722
• LogD (pH = 7.4): -1.2133476
• Log P: -0.9457498
• Molar Refractivity: 89.2285 cm^3
• Polarizability: 34.927006 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: 1.08
• LOG S: 1.62
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4