3-{[(2,2-difluoroethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 332571
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(=O)C(O)(CNCC(F)F)CCCN1CCCc1ccccc1
• Canonical SMILES: FC(CNCC1(O)CCCN(C1=O)CCCc1ccccc1)F
• InChI: InChI=1S/C17H24F2N2O2/c18-15(19)12-20-13-17(23)9-5-11-21(16(17)22)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15,20,23H,4-5,8-13H2
• InChIKey: SZDKUYXPCOLCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-difluoroethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-{[(2,2-difluoroethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-{[(2,2-difluoroethyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0237496
• LogD (pH = 7.4): 1.8226982
• Log P: 1.8531628
• 摩尔折射率: 84.4659 cm^3
• 极化性: 32.65297 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7