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

• ChemBase ID: 731473
• Molecular Formular: C17H24ClFN4O2
• Molecular Mass: 370.8494632
• Monoisotopic Mass: 370.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H24ClFN4O2/c1-22(2)7-5-20-16(24)10-15-17(25)21-6-8-23(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: HVPRKXOPFGUGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.903273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2639544
• LogD (pH = 7.4): -0.39453447
• Log P: 0.74691135
• Molar Refractivity: 95.7237 cm^3
• Polarizability: 36.94384 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.41
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7