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

• ChemBase ID: 666805
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C18H28N4O3S/c1-25-11-10-20-6-8-21(9-7-20)17(23)13-16-18(24)19-4-5-22(16)14-15-3-2-12-26-15/h2-3,12,16H,4-11,13-14H2,1H3,(H,19,24)
• InChIKey: DDUFVPGPQVGDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0552025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5400739
• LogD (pH = 7.4): -0.25896206
• Log P: -0.0817783
• Molar Refractivity: 101.5636 cm^3
• Polarizability: 39.506363 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: 0.74
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6