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

• ChemBase编号: 354272
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N(C(=O)CO)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: OCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(2)12-22(20(24)15-23)13-17-8-10-21(11-9-17)14-18-6-4-5-7-19(18)25-3/h4-7,16-17,23H,8-15H2,1-3H3
• InChIKey: RIAPSTQKZIKLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8953766
• LogD (pH = 7.4): 0.8693741
• Log P: 1.8983277
• 摩尔折射率: 101.0506 cm^3
• 极化性: 39.40768 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8