4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 439026
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC(=C)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCC(=C)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)13-21-19(23)15-5-7-17(8-6-15)25-18-9-11-22(12-10-18)20(24)16-3-4-16/h5-8,16,18H,1,3-4,9-13H2,2H3,(H,21,23)
• InChIKey: IPGSHTMAKVYKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.070327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8979982
• LogD (pH = 7.4): 1.8979987
• Log P: 1.8979987
• 摩尔折射率: 97.0625 cm^3
• 极化性: 37.287117 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6