2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide

• ChemBase ID: 427199
• Molecular Formular: C17H21ClFN3O2
• Molecular Mass: 353.8189432
• Monoisotopic Mass: 353.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NC1CCC1
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-5-4-11(8-14(13)19)10-22-7-6-20-17(24)15(22)9-16(23)21-12-2-1-3-12/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,20,24)(H,21,23)
• InChIKey: VNMJFRKPVMRDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide
• IUPAC Traditional name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclobutylacetamide
• Synonyms: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5234841
• LogD (pH = 7.4): 1.636739
• Log P: 1.6384
• Molar Refractivity: 89.5168 cm^3
• Polarizability: 34.701714 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -2.1
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5