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

• ChemBase编号: 431849
• 分子式: C22H26F2N4O2
• 平均质量: 416.4642464
• 单一同位素质量: 416.20238253
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H26F2N4O2/c1-3-15-4-6-17(26-12-15)14-27(2)21(29)11-20-22(30)25-8-9-28(20)13-16-5-7-18(23)19(24)10-16/h4-7,10,12,20H,3,8-9,11,13-14H2,1-2H3,(H,25,30)
• InChIKey: FYJVJTMRXHEYCQ-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-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.679428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7972875
• LogD (pH = 7.4): 2.0331893
• Log P: 2.0368629
• 摩尔折射率: 109.5886 cm^3
• 极化性: 41.785706 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.75
• LOG S: -1.95
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6