1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 266060
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)C)CCC(NC(c2cc3c(OCC3)cc2)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C17H24N2O2/c1-12(14-3-4-17-15(11-14)7-10-21-17)18-16-5-8-19(9-6-16)13(2)20/h3-4,11-12,16,18H,5-10H2,1-2H3
• InChIKey: CIRQOFDOOHHWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-(4-{[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

登记号

• MDL号: MFCD13801361
• PubChem SID: 164321970
• PubChem CID: 43791043

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1219053
• LogD (pH = 7.4): -1.2633822
• Log P: 1.0840874
• 摩尔折射率: 83.2199 cm^3
• 极化性: 32.454887 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.531

产品相关信息

• 纯度: 95%