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

• ChemBase编号: 546787
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC(c1cc(O)ccc1)O)CC)CC1CCN(CC1)C(C)C
• Canonical SMILES: CCN(C(=O)CC1CCN(CC1)C(C)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H32N2O3/c1-4-21(14-19(24)17-6-5-7-18(23)13-17)20(25)12-16-8-10-22(11-9-16)15(2)3/h5-7,13,15-16,19,23-24H,4,8-12,14H2,1-3H3
• InChIKey: CXWDMEGCLFFKCV-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-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.647614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3169146
• LogD (pH = 7.4): 0.09824706
• Log P: 1.375079
• 摩尔折射率: 101.0327 cm^3
• 极化性: 39.333134 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.14
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7