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

• ChemBase编号: 501318
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CNC(=O)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2/c1-13(21)19-11-17(22)20-9-3-5-15(12-20)8-7-14-4-2-6-16(18)10-14/h2,4,6,10,15H,3,5,7-9,11-12H2,1H3,(H,19,21)
• InChIKey: MONSEWBVXGQQQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6927627
• LogD (pH = 7.4): 1.692762
• Log P: 1.6927627
• 摩尔折射率: 83.1898 cm^3
• 极化性: 31.875849 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: 2.31
• LOG S: -3.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5