N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 644897
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C18H26N2O3/c1-3-15-8-4-5-9-16(15)23-13-12-19(2)18(22)14-20-11-7-6-10-17(20)21/h4-5,8-9H,3,6-7,10-14H2,1-2H3
• InChIKey: LJXRYOXWUAKRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.490007
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8090678
• LogD (pH = 7.4): 1.809068
• Log P: 1.809068
• 摩尔折射率: 89.6502 cm^3
• 极化性: 34.718605 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7