N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 361562
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N(Cc1c(C)cccc1)C(COC)C)CN1C(=O)CCCC1
• Canonical SMILES: COCC(N(C(=O)CN1CCCCC1=O)Cc1ccccc1C)C
• InChI: InChI=1S/C19H28N2O3/c1-15-8-4-5-9-17(15)12-21(16(2)14-24-3)19(23)13-20-11-7-6-10-18(20)22/h4-5,8-9,16H,6-7,10-14H2,1-3H3
• InChIKey: CHUKEGXNSXWOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-methoxy-1-methylethyl)-N-(2-methylbenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.377563
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8145223
• LogD (pH = 7.4): 1.8145223
• Log P: 1.8145223
• 摩尔折射率: 94.5719 cm^3
• 极化性: 36.570362 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7