N-[(2,3-dimethylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 860961
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: C(C(=O)NCc1c(c(ccc1)C)C)C1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1cccc(c1C)C
• InChI: InChI=1S/C17H26N2O/c1-13-7-6-8-15(14(13)2)12-18-17(20)11-16-9-4-5-10-19(16)3/h6-8,16H,4-5,9-12H2,1-3H3,(H,18,20)
• InChIKey: DLURQGUFRVQFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(2,3-dimethylbenzyl)-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.10795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3970751
• LogD (pH = 7.4): 0.9021275
• Log P: 2.9833481
• 摩尔折射率: 83.9982 cm^3
• 极化性: 32.449036 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4