2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 550276
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(CN2CCC(CNC(=O)CO)CC2)c(ccc(c1)O)OC
• Canonical SMILES: OCC(=O)NCC1CCN(CC1)Cc1cc(O)ccc1OC
• InChI: InChI=1S/C16H24N2O4/c1-22-15-3-2-14(20)8-13(15)10-18-6-4-12(5-7-18)9-17-16(21)11-19/h2-3,8,12,19-20H,4-7,9-11H2,1H3,(H,17,21)
• InChIKey: YHWZXQGNVQOWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: 2-hydroxy-N-{[1-(5-hydroxy-2-methoxybenzyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.837583
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1739
• LogD (pH = 7.4): -0.4396696
• Log P: 0.1267831
• 摩尔折射率: 84.3906 cm^3
• 极化性: 32.664024 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.19
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6