N-methyl-N-(1-methylpiperidin-4-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 625042
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C18H26N2O2/c1-14(2)13-22-17-7-5-6-15(12-17)18(21)20(4)16-8-10-19(3)11-9-16/h5-7,12,16H,1,8-11,13H2,2-4H3
• InChIKey: XKCNDGFZXMHWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7831736
• LogD (pH = 7.4): 0.96303505
• Log P: 2.1149843
• 摩尔折射率: 90.2888 cm^3
• 极化性: 34.651394 Å^3
• 极化表面积: 32.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.16
• 极化表面积: 32.78 Å^2