2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 621758
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CC(=O)NC)C)O
• Canonical SMILES: CNC(=O)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H23F2N3O3/c1-20-14(23)10-21(2)11-17(25)7-4-8-22(16(17)24)9-12-5-3-6-13(18)15(12)19/h3,5-6,25H,4,7-11H2,1-2H3,(H,20,23)
• InChIKey: NSWGIHQAZWFDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.6898125
• LogD (pH = 7.4): -0.09037463
• Log P: 0.21676572
• 摩尔折射率: 89.0805 cm^3
• 极化性: 33.881317 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.439819
• 质子受体: 4
• 质子供体: 2