1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 778425
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: C(C1CN(c2ncc(C(=O)C)cc2)CCO1)(F)(F)F
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c1-8(18)9-2-3-11(16-6-9)17-4-5-19-10(7-17)12(13,14)15/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: AVHMXBWYYZQFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[2-(trifluoromethyl)morpholin-4-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.070053
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6851463
• LogD (pH = 7.4): 1.810212
• Log P: 1.8120852
• 摩尔折射率: 63.2408 cm^3
• 极化性: 22.927114 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3