1-(3-methoxyphenyl)-4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}piperazin-2-one

• ChemBase ID: 783554
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)CN(C(=O)CC2N(C(C)C)CCNC2=O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C20H28N4O4/c1-14(2)23-8-7-21-20(27)17(23)12-18(25)22-9-10-24(19(26)13-22)15-5-4-6-16(11-15)28-3/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H,21,27)
• InChIKey: VFAGHONCIWOXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.811675
• LogD (pH = 7.4): -0.44536558
• Log P: -0.2987388
• Molar Refractivity: 104.1069 cm^3
• Polarizability: 40.50444 Å^3
• Polar Surface Area: 82.19 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: 2.93
• LOG S: -1.29
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3