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

• ChemBase编号: 635238
• 分子式: C23H27F2N3O2
• 平均质量: 415.4761864
• 单一同位素质量: 415.20713356
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H27F2N3O2/c1-3-16-7-9-17(10-8-16)14-27(2)21(29)13-20-23(30)26-11-12-28(20)15-18-5-4-6-19(24)22(18)25/h4-10,20H,3,11-15H2,1-2H3,(H,26,30)
• InChIKey: BWKFVILKQATGTL-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-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(4-ethylbenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.921576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0241945
• LogD (pH = 7.4): 3.1708264
• Log P: 3.1730633
• 摩尔折射率: 112.2677 cm^3
• 极化性: 42.650814 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -1.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6