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

• ChemBase编号: 851609
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CCC(CC(=O)NCC(c2cc(O)ccc2)O)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H26N2O3/c1-2-19-8-6-13(7-9-19)10-17(22)18-12-16(21)14-4-3-5-15(20)11-14/h3-5,11,13,16,20-21H,2,6-10,12H2,1H3,(H,18,22)
• InChIKey: QCWPDTLTZICCDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.534418
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.204753
• LogD (pH = 7.4): -0.63511026
• Log P: 0.5411898
• 摩尔折射率: 86.9686 cm^3
• 极化性: 33.809887 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 0.86
• LOG S: -1.59
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6