N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbut-3-enamide

• ChemBase编号: 707063
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CC=C)C)CCC1
• Canonical SMILES: C=CCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H23FN2O/c1-3-7-17(21)19(2)15-9-6-11-20(13-15)12-14-8-4-5-10-16(14)18/h3-5,8,10,15H,1,6-7,9,11-13H2,2H3
• InChIKey: OAIXUYKSFRSPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbut-3-enamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbut-3-enamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-butenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6124869
• LogD (pH = 7.4): 2.252204
• Log P: 2.6095645
• 摩尔折射率: 83.5906 cm^3
• 极化性: 31.995195 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.15
• LOG S: -1.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5