N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 697115
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1C(CC(CC1(C)C)CC(=O)NCC(Cc1occc1)CO)(C)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H32N2O3/c1-18(2)10-14(11-19(3,4)21-18)9-17(23)20-12-15(13-22)8-16-6-5-7-24-16/h5-7,14-15,21-22H,8-13H2,1-4H3,(H,20,23)
• InChIKey: UFKBQIBCIWQUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.237367
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0210257
• LogD (pH = 7.4): -1.5980755
• Log P: 1.2117636
• 摩尔折射率: 95.2983 cm^3
• 极化性: 37.441124 Å^3
• 极化表面积: 74.5 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: 3
• Log P: 2.44
• LOG S: -3.74
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7