3-hydroxy-1-(2-methoxyethyl)-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one

• ChemBase编号: 519840
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: C1(=O)C(O)(CNCc2c(C(F)(F)F)cccc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c1-25-10-9-22-8-4-7-16(24,15(22)23)12-21-11-13-5-2-3-6-14(13)17(18,19)20/h2-3,5-6,21,24H,4,7-12H2,1H3
• InChIKey: HIUABZSKXQJVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({[2-(trifluoromethyl)benzyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3428315
• LogD (pH = 7.4): 0.31961095
• Log P: 1.4844701
• 摩尔折射率: 87.5667 cm^3
• 极化性: 33.19414 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7