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

• ChemBase编号: 684593
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1N(CCNC1=O)Cc1cccc(c1F)F)CC=C
• InChI: InChI=1S/C19H23F2N3O2/c1-3-9-23(10-4-2)17(25)12-16-19(26)22-8-11-24(16)13-14-6-5-7-15(20)18(14)21/h3-7,16H,1-2,8-13H2,(H,22,26)
• InChIKey: XODTXROAZJVBLJ-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,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.964399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8056066
• LogD (pH = 7.4): 1.9508876
• Log P: 1.9530997
• 摩尔折射率: 96.3383 cm^3
• 极化性: 36.36461 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8