N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 313503
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: c1(c(c(CNC(=O)CCN2C(=O)CCCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C16H20F2N2O3/c1-23-12-6-5-11(15(17)16(12)18)10-19-13(21)7-9-20-8-3-2-4-14(20)22/h5-6H,2-4,7-10H2,1H3,(H,19,21)
• InChIKey: QPHJYZBPLRDAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.966793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0725706
• LogD (pH = 7.4): 1.0725706
• Log P: 1.0725707
• 摩尔折射率: 80.7671 cm^3
• 极化性: 30.58521 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6