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

• ChemBase ID: 854045
• Molecular Formular: C21H23ClFN3O3
• Molecular Mass: 419.8770232
• Monoisotopic Mass: 419.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(cc1)OC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H23ClFN3O3/c1-29-17-6-2-14(3-7-17)12-25-20(27)11-19-21(28)24-8-9-26(19)13-15-4-5-16(23)10-18(15)22/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: NLVBEWJAFAVCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.162532
• LogD (pH = 7.4): 2.293112
• Log P: 2.2950687
• Molar Refractivity: 108.7804 cm^3
• Polarizability: 41.970184 Å^3
• Polar Surface Area: 70.67 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: 3.6
• LOG S: -2.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6