2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 687482
• Molecular Formular: C17H24ClFN4O2
• Molecular Mass: 370.8494632
• Monoisotopic Mass: 370.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1c(F)cccc1Cl
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C17H24ClFN4O2/c1-22(2)8-6-20-16(24)10-15-17(25)21-7-9-23(15)11-12-13(18)4-3-5-14(12)19/h3-5,15H,6-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: FWEVQVZBOJEMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(dimethylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2292864
• LogD (pH = 7.4): -0.39397743
• Log P: 0.74691135
• Molar Refractivity: 95.7237 cm^3
• Polarizability: 36.925472 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: -0.33
• LOG S: -2.93
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7