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

• ChemBase编号: 502702
• 分子式: C22H25F2N3O4
• 平均质量: 433.4484064
• 单一同位素质量: 433.18131274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cc(cc1)F)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2ccc(cc2F)F)cc(c1)OC
• InChI: InChI=1S/C22H25F2N3O4/c1-30-17-7-14(8-18(10-17)31-2)13-27-6-5-25-22(29)20(27)11-21(28)26-12-15-3-4-16(23)9-19(15)24/h3-4,7-10,20H,5-6,11-13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: JAUKLFRRYJGNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,4-difluorobenzyl)-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.832505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.207706
• LogD (pH = 7.4): 1.6655384
• Log P: 1.6760546
• 摩尔折射率: 110.6552 cm^3
• 极化性: 42.324574 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6