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

• ChemBase编号: 364765
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C18H25F2N3O2/c1-12(2)10-22(3)17(24)9-16-18(25)21-6-7-23(16)11-13-4-5-14(19)15(20)8-13/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,21,25)
• InChIKey: ZBPWBCPWATZNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5344905
• LogD (pH = 7.4): 1.7316992
• Log P: 1.7349033
• 摩尔折射率: 91.7571 cm^3
• 极化性: 35.032246 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -1.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5