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

• ChemBase编号: 522305
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(F)ccc1)F)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-19-9-4-3-6-16(19)14-27-11-10-25-22(29)18(27)12-20(28)26-13-15-7-5-8-17(23)21(15)24/h3-9,18H,2,10-14H2,1H3,(H,25,29)(H,26,28)
• InChIKey: LSZDXGZFTVFOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6232413
• LogD (pH = 7.4): 2.1759999
• Log P: 2.1905339
• 摩尔折射率: 108.9406 cm^3
• 极化性: 41.603657 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -2.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6