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

• ChemBase编号: 479329
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C(C)C
• InChI: InChI=1S/C19H27F2N3O3/c1-13(2)24(9-10-27-3)17(25)11-16-19(26)22-7-8-23(16)12-14-5-4-6-15(20)18(14)21/h4-6,13,16H,7-12H2,1-3H3,(H,22,26)
• InChIKey: SYSXGRKVVBUGRJ-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-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.966302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0923059
• LogD (pH = 7.4): 1.2151873
• Log P: 1.2170076
• 摩尔折射率: 98.2238 cm^3
• 极化性: 37.597916 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6