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

• ChemBase编号: 769017
• 分子式: C18H25F3N2O3
• 平均质量: 374.3979096
• 单一同位素质量: 374.18172733
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cc(C(F)(F)F)ccc1)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O3/c1-22(12-14-5-3-6-15(11-14)18(19,20)21)13-17(25)7-4-8-23(16(17)24)9-10-26-2/h3,5-6,11,25H,4,7-10,12-13H2,1-2H3
• InChIKey: QPMKCDIHNJUIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0917296
• LogD (pH = 7.4): 0.63773966
• Log P: 1.8675181
• 摩尔折射率: 92.8614 cm^3
• 极化性: 35.01114 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.67
• LOG S: -3.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7