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

• ChemBase ID: 363789
• Molecular Formular: C23H28FN3O5
• Molecular Mass: 445.4839232
• Monoisotopic Mass: 445.20129923
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H28FN3O5/c1-30-17-5-4-16(20(24)11-17)14-27-7-6-25-23(29)21(27)12-22(28)26-13-15-8-18(31-2)10-19(9-15)32-3/h4-5,8-11,21H,6-7,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: UEGCNMZRQRZPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1480974
• LogD (pH = 7.4): 1.3719198
• Log P: 1.3756814
• Molar Refractivity: 116.902 cm^3
• Polarizability: 45.134983 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.03
• LOG S: -1.86
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6