N-(pyridin-2-ylmethyl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

• ChemBase编号: 726911
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(C1CN(CC(=O)NCc2ncccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(CN1CCOC(C1)C(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-19(5-6-21-11)9-12(20)18-7-10-3-1-2-4-17-10/h1-4,11H,5-9H2,(H,18,20)
• InChIKey: NPRNORWMSKGIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
• 别名: N-(pyridin-2-ylmethyl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.033908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4177034
• LogD (pH = 7.4): 0.46883816
• Log P: 0.46952167
• 摩尔折射率: 68.9199 cm^3
• 极化性: 26.261593 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: 0.35
• LOG S: -1.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5