2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 865114
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(CNC(=O)C(N1CCOCC1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)9-18-12(20)11(10-2-1-3-17-8-10)19-4-6-21-7-5-19/h1-3,8,11H,4-7,9H2,(H,18,20)
• InChIKey: HGVGRCVHQYTZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.436675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.519022
• LogD (pH = 7.4): 0.53644246
• Log P: 0.540239
• 摩尔折射率: 69.5172 cm^3
• 极化性: 26.258976 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5