N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 663668
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1C(CC(CC(=O)NC(c2ccc(cc2)F)CO)CC1(C)C)(C)C
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H29FN2O2/c1-18(2)10-13(11-19(3,4)22-18)9-17(24)21-16(12-23)14-5-7-15(20)8-6-14/h5-8,13,16,22-23H,9-12H2,1-4H3,(H,21,24)
• InChIKey: JLISXBBOUUKFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.134974
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.116076
• LogD (pH = 7.4): -0.6930577
• Log P: 2.1167107
• 摩尔折射率: 93.2748 cm^3
• 极化性: 36.546078 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.98
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5