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

• ChemBase ID: 404990
• Molecular Formular: C22H25ClFN3O4
• Molecular Mass: 449.9030032
• Monoisotopic Mass: 449.1517622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H25ClFN3O4/c1-30-19-5-3-4-14(21(19)31-2)12-26-20(28)11-18-22(29)25-8-9-27(18)13-15-6-7-16(24)10-17(15)23/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: BHGMHVDMQFOYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.479014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0156198
• LogD (pH = 7.4): 2.1356163
• Log P: 2.1373973
• Molar Refractivity: 115.2436 cm^3
• Polarizability: 44.516697 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -1.58
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6