4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase ID: 500412
• Molecular Formular: C17H21ClFN3O2
• Molecular Mass: 353.8189432
• Monoisotopic Mass: 353.13063283
• SMILES: N1(C(CC(=O)N2CCCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-4-3-5-14(19)12(13)11-22-9-6-20-17(24)15(22)10-16(23)21-7-1-2-8-21/h3-5,15H,1-2,6-11H2,(H,20,24)
• InChIKey: CVGGMTYSXAOYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one
• Synonyms: 4-(2-chloro-6-fluorobenzyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7932625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2593026
• LogD (pH = 7.4): 1.3563448
• Log P: 1.3577403
• Molar Refractivity: 90.1423 cm^3
• Polarizability: 34.683445 Å^3
• Polar Surface Area: 52.65 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: 0.36
• LOG S: -2.09
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4