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

• ChemBase ID: 651190
• Molecular Formular: C17H23ClFN3O3
• Molecular Mass: 371.8342232
• Monoisotopic Mass: 371.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O3/c1-25-8-2-5-20-16(23)10-15-17(24)21-6-7-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: KOHLRXFWXGAVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.685908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6185319
• LogD (pH = 7.4): 0.73945916
• Log P: 0.74125105
• Molar Refractivity: 93.6135 cm^3
• Polarizability: 36.151035 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.26
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8