1-{1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 592825
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C21H26N2O3/c1-2-15-7-8-19-18(11-15)16(14-26-19)12-21(25)22-9-3-5-17(13-22)23-10-4-6-20(23)24/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3
• InChIKey: XNSKYJLTXJXNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-ethyl-1-benzofuran-3-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3066232
• LogD (pH = 7.4): 2.3066235
• Log P: 2.3066235
• 摩尔折射率: 99.8613 cm^3
• 极化性: 39.52073 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4