2-[4-(hydroxymethyl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 643768
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CC(=O)NCc2c(OC)cccc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C16H24N2O3/c1-21-15-5-3-2-4-14(15)10-17-16(20)11-18-8-6-13(12-19)7-9-18/h2-5,13,19H,6-12H2,1H3,(H,17,20)
• InChIKey: MZLCUWMPLKMNCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3960875
• LogD (pH = 7.4): 0.1633982
• Log P: 0.43034843
• 摩尔折射率: 82.4097 cm^3
• 极化性: 32.043686 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.98
• LOG S: -2.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6