1-[(2,3-difluorophenyl)methyl]-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 434935
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCC(C)(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H26F2N2O2/c1-17(2,3)11-21-12-18(24)8-5-9-22(16(18)23)10-13-6-4-7-14(19)15(13)20/h4,6-7,21,24H,5,8-12H2,1-3H3
• InChIKey: ROYFVKBCDYILDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-{[(2,2-dimethylpropyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.459904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6197117
• LogD (pH = 7.4): 0.42977268
• Log P: 2.561305
• 摩尔折射率: 89.1246 cm^3
• 极化性: 34.414875 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: 3.16
• LOG S: -3.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6