4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 424420
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C20H26N4O3S/c25-19(23-8-6-22(7-9-23)14-17-2-1-11-28-17)12-18-20(26)21-4-5-24(18)13-16-3-10-27-15-16/h1-3,10-11,15,18H,4-9,12-14H2,(H,21,26)
• InChIKey: SJUDDUDFFKXVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2063714
• LogD (pH = 7.4): 0.6777705
• Log P: 0.8299158
• Molar Refractivity: 107.6461 cm^3
• Polarizability: 41.58363 Å^3
• Polar Surface Area: 69.03 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: 2.47
• LOG S: 0.24
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 6