N-methyl-3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)benzamide

• ChemBase编号: 745407
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(C1CCNCC1)C)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-13-6-7-17(22-13)14-4-3-5-15(12-14)18(21)20(2)16-8-10-19-11-9-16/h3-7,12,16,19H,8-11H2,1-2H3
• InChIKey: GQLSIUBPYAFWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)benzamide
• IUPAC传统名: N-methyl-3-(5-methylfuran-2-yl)-N-(piperidin-4-yl)benzamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-piperidin-4-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3981352
• LogD (pH = 7.4): -0.71323884
• Log P: 1.8220297
• 摩尔折射率: 87.763 cm^3
• 极化性: 34.60075 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.23
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3