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

• ChemBase编号: 709104
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(cc1)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O3/c1-29-16-7-5-14(6-8-16)12-25-19(27)11-18-21(28)24-9-10-26(18)13-15-3-2-4-17(22)20(15)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: ZOVORBOYMRTPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7038403
• LogD (pH = 7.4): 1.8318144
• Log P: 1.8337259
• 摩尔折射率: 104.192 cm^3
• 极化性: 39.773827 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -2.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6