N-[2-(2-ethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 497628
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(C1N(C)CCCC1)C(=O)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)CC1CCCCN1C
• InChI: InChI=1S/C18H28N2O2/c1-3-22-17-10-5-4-8-15(17)11-12-19-18(21)14-16-9-6-7-13-20(16)2/h4-5,8,10,16H,3,6-7,9,11-14H2,1-2H3,(H,19,21)
• InChIKey: DJQSEYHAFJVYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.963589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.929105
• LogD (pH = 7.4): 0.38998047
• Log P: 2.4443033
• 摩尔折射率: 89.8826 cm^3
• 极化性: 35.11091 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7