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

• ChemBase ID: 370297
• Molecular Formular: C23H27ClFN3O2
• Molecular Mass: 431.9307832
• Monoisotopic Mass: 431.17758302
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C23H27ClFN3O2/c1-3-16-4-6-17(7-5-16)14-27(2)22(29)13-21-23(30)26-10-11-28(21)15-18-8-9-19(25)12-20(18)24/h4-9,12,21H,3,10-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: HJBWGZLSBYKUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4800432
• LogD (pH = 7.4): 3.6320713
• Log P: 3.634406
• Molar Refractivity: 116.8561 cm^3
• Polarizability: 44.857727 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.89
• LOG S: -2.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6