N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide

• ChemBase编号: 719909
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)CC1CCN(CC1)CC)C
• InChI: InChI=1S/C20H32N2O3/c1-4-22-12-10-17(11-13-22)16-20(23)21(3)14-15-25-19-9-7-6-8-18(19)24-5-2/h6-9,17H,4-5,10-16H2,1-3H3
• InChIKey: VVZGORMMJILQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-ethylpiperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93212223
• LogD (pH = 7.4): 0.6381331
• Log P: 2.2922854
• 摩尔折射率: 101.0733 cm^3
• 极化性: 39.469746 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9