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

• ChemBase编号: 706264
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H25F2N3O3/c1-23(14-5-9-27-10-6-14)17(25)11-16-19(26)22-7-8-24(16)12-13-3-2-4-15(20)18(13)21/h2-4,14,16H,5-12H2,1H3,(H,22,26)
• InChIKey: GIUNGCVOUGHIRG-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-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.884958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31899872
• LogD (pH = 7.4): 0.44982812
• Log P: 0.45178622
• 摩尔折射率: 96.4884 cm^3
• 极化性: 36.88889 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5