N-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase编号: 319160
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(C(=O)CNC(=O)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H22F2N2O2/c1-12(22)20-10-17(23)21-9-3-4-13(11-21)7-8-14-15(18)5-2-6-16(14)19/h2,5-6,13H,3-4,7-11H2,1H3,(H,20,22)
• InChIKey: QYMVIDZBTZPXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.279015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8354646
• LogD (pH = 7.4): 1.8354596
• Log P: 1.8354647
• 摩尔折射率: 83.4062 cm^3
• 极化性: 31.612093 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5