4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethylbenzamide

• ChemBase编号: 329662
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC)cc1)C1CC1
• Canonical SMILES: CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H24N2O3/c1-2-19-17(21)13-5-7-15(8-6-13)23-16-9-11-20(12-10-16)18(22)14-3-4-14/h5-8,14,16H,2-4,9-12H2,1H3,(H,19,21)
• InChIKey: MWZVINQKYOYWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethylbenzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethylbenzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.068166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.280195
• LogD (pH = 7.4): 1.2801956
• Log P: 1.2801956
• 摩尔折射率: 88.3664 cm^3
• 极化性: 33.853348 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4