N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenoxyacetamide

• ChemBase编号: 341916
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)COc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)COc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H32N2O3/c1-25-15-12-21(13-16-25)18-26(17-14-20-8-10-22(28-2)11-9-20)24(27)19-29-23-6-4-3-5-7-23/h3-11,21H,12-19H2,1-2H3
• InChIKey: HBAMOKPKIDAYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenoxyacetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenoxyacetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 16.581095
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10001229
• LogD (pH = 7.4): 1.7145599
• Log P: 3.2768373
• 摩尔折射率: 116.3213 cm^3
• 极化性: 45.38606 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: 3.77
• LOG S: -2.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8