2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide

• ChemBase ID: 471205
• Molecular Formular: C23H28FN3O4
• Molecular Mass: 429.4845232
• Monoisotopic Mass: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)C)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H28FN3O4/c1-15-4-5-16(10-20(15)24)13-26-22(28)12-21-23(29)25-6-7-27(21)14-17-8-18(30-2)11-19(9-17)31-3/h4-5,8-11,21H,6-7,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: WEQHTHZQNYZYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-fluoro-4-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5521742
• LogD (pH = 7.4): 2.0352983
• Log P: 2.0467741
• Molar Refractivity: 115.48 cm^3
• Polarizability: 44.355133 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: 3.47
• LOG S: -2.44
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6