N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 822216
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)CC1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)CC1CCN(CC1)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H28N2O3/c1-3-20(13-17(22)15-5-4-6-16(21)12-15)18(23)11-14-7-9-19(2)10-8-14/h4-6,12,14,17,21-22H,3,7-11,13H2,1-2H3
• InChIKey: ROHWCWFPHRKKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.462639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8335657
• LogD (pH = 7.4): -0.15511672
• Log P: 0.88351417
• 摩尔折射率: 91.8653 cm^3
• 极化性: 35.65042 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.19
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6