N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 758877
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(CC(OCC1)CCNC(=O)Cc1cnccc1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)Cc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-17-7-8-19-13(11-17)4-6-16-14(18)9-12-3-2-5-15-10-12/h2-3,5,10,13H,4,6-9,11H2,1H3,(H,16,18)
• InChIKey: SZFQZTYBUBZGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.533144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0450191
• LogD (pH = 7.4): -0.48044142
• Log P: -0.27007398
• 摩尔折射率: 73.5568 cm^3
• 极化性: 28.701214 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: -1.08
• LOG S: -0.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5