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

• ChemBase ID: 316106
• Molecular Formular: C22H26FN3O4
• Molecular Mass: 415.4579432
• Monoisotopic Mass: 415.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O4/c1-29-19-7-6-16(11-20(19)30-2)14-26-9-8-24-22(28)18(26)12-21(27)25-13-15-4-3-5-17(23)10-15/h3-7,10-11,18H,8-9,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: UTUVOJCIHJHTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0264351
• LogD (pH = 7.4): 1.5213934
• Log P: 1.5333527
• Molar Refractivity: 110.4388 cm^3
• Polarizability: 42.595665 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -1.92
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6