1-cyclopentyl-4-{2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperazin-2-one

• ChemBase ID: 602556
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3cocc3)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C20H28N4O4/c25-18(23-8-9-24(19(26)13-23)16-3-1-2-4-16)11-17-20(27)21-6-7-22(17)12-15-5-10-28-14-15/h5,10,14,16-17H,1-4,6-9,11-13H2,(H,21,27)
• InChIKey: GMVRTJGLIKUUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92582816
• LogD (pH = 7.4): -0.36773783
• Log P: -0.35298848
• Molar Refractivity: 102.2379 cm^3
• Polarizability: 39.685177 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -0.01
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 5