2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide

• ChemBase编号: 406236
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC(=O)NC
• Canonical SMILES: CNC(=O)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H21F2N3O3/c1-19-14(22)8-20-10-16(24)5-2-6-21(15(16)23)9-11-3-4-12(17)13(18)7-11/h3-4,7,20,24H,2,5-6,8-10H2,1H3,(H,19,22)
• InChIKey: IBRWZLQVSMKEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(3,4-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.448978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4795175
• LogD (pH = 7.4): -0.7590258
• Log P: -0.16628222
• 摩尔折射率: 83.7858 cm^3
• 极化性: 32.060596 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.57
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6