1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 717019
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-12(2)9-20-11-17(23)6-3-7-21(16(17)22)10-13-4-5-14(18)15(19)8-13/h4-5,8,20,23H,1,3,6-7,9-11H2,2H3
• InChIKey: KYWMJZIBSHIBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0551664
• LogD (pH = 7.4): 0.50371826
• Log P: 1.9136121
• 摩尔折射率: 84.427 cm^3
• 极化性: 32.33692 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: 2.48
• LOG S: -3.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6