1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 573071
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c1-13(2)10-19-12-17(22)8-5-9-20(16(17)21)11-14-6-3-4-7-15(14)18/h3-4,6-7,19,22H,1,5,8-12H2,2H3
• InChIKey: KJMDPGOTDQFNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4512205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1978683
• LogD (pH = 7.4): 0.36101633
• Log P: 1.7709101
• 摩尔折射率: 84.2106 cm^3
• 极化性: 32.626423 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.4
• LOG S: -3.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6