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

• ChemBase编号: 769921
• 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)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(CC(c1cccc(c1)O)O)CC
• InChI: InChI=1S/C20H32N2O3/c1-3-10-21-11-8-16(9-12-21)13-20(25)22(4-2)15-19(24)17-6-5-7-18(23)14-17/h5-7,14,16,19,23-24H,3-4,8-13,15H2,1-2H3
• InChIKey: DICFRMWZFHOFCI-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.656669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.216734
• LogD (pH = 7.4): 0.18693954
• Log P: 1.468929
• 摩尔折射率: 101.1379 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8