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

• ChemBase编号: 723720
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C18H24F2N2O2/c1-13(2)10-21(3)12-18(24)8-5-9-22(17(18)23)11-14-6-4-7-15(19)16(14)20/h4,6-7,24H,1,5,8-12H2,2-3H3
• InChIKey: GPDBXXSTSCKSBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84587944
• LogD (pH = 7.4): 0.7948309
• Log P: 2.29666
• 摩尔折射率: 89.7217 cm^3
• 极化性: 34.167004 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.07
• LOG S: -2.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6