2-(1-ethylpiperidin-4-yl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 483031
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1c(C(CNC(=O)CC2CCN(CC2)CC)O)cccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C18H25F3N2O2/c1-2-23-9-7-13(8-10-23)11-17(25)22-12-16(24)14-5-3-4-6-15(14)18(19,20)21/h3-6,13,16,24H,2,7-12H2,1H3,(H,22,25)
• InChIKey: XGWOXMCCIQLLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.726693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0269977
• LogD (pH = 7.4): 0.54325736
• Log P: 2.1974096
• 摩尔折射率: 90.9614 cm^3
• 极化性: 34.25694 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7