N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 863302
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(cc(cc(c1)OC)OC)C(CNC(=O)CC1CCN(CC1)C)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)CC1CCN(CC1)C)O
• InChI: InChI=1S/C18H28N2O4/c1-20-6-4-13(5-7-20)8-18(22)19-12-17(21)14-9-15(23-2)11-16(10-14)24-3/h9-11,13,17,21H,4-8,12H2,1-3H3,(H,19,22)
• InChIKey: CTJYNXKGRSIQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.972473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.428411
• LogD (pH = 7.4): -0.7468788
• Log P: 0.6474107
• 摩尔折射率: 93.1655 cm^3
• 极化性: 36.407307 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7