3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one

• ChemBase ID: 460980
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: C1(CC(=O)N2CCN(c3cc(Cl)ccc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cccc(c1)Cl)C1CCCC1
• InChI: InChI=1S/C21H29ClN4O2/c22-16-4-3-7-18(14-16)24-10-12-25(13-11-24)20(27)15-19-21(28)23-8-9-26(19)17-5-1-2-6-17/h3-4,7,14,17,19H,1-2,5-6,8-13,15H2,(H,23,28)
• InChIKey: LBMOWEZVTCXNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-4-cyclopentylpiperazin-2-one
• Synonyms: 3-{2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-4-cyclopentyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1881485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2485238
• LogD (pH = 7.4): 1.8585359
• Log P: 2.1777096
• Molar Refractivity: 110.7341 cm^3
• Polarizability: 42.731834 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.71
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4