2-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 663798
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CO)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O2/c1-22(17(25)13-24)11-15-5-3-8-23(12-15)9-7-14-4-2-6-16(10-14)18(19,20)21/h2,4,6,10,15,24H,3,5,7-9,11-13H2,1H3
• InChIKey: GTRDAZPAGYXUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-hydroxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.633906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1971868
• LogD (pH = 7.4): 0.3807189
• Log P: 2.0197623
• 摩尔折射率: 91.4731 cm^3
• 极化性: 34.189865 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7