N-[1-(3,4-dimethylphenyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 634363
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCCC1)CC(=O)NC(c1cc(c(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H26N2O2/c1-4-16(15-9-8-13(2)14(3)11-15)19-17(21)12-20-10-6-5-7-18(20)22/h8-9,11,16H,4-7,10,12H2,1-3H3,(H,19,21)
• InChIKey: OAGKCKLCNRJOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(3,4-dimethylphenyl)propyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.483762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6737654
• LogD (pH = 7.4): 2.6737654
• Log P: 2.6737654
• 摩尔折射率: 88.1969 cm^3
• 极化性: 33.95541 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5