2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 770365
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O2/c1-2-17-5-6-21-20(12-17)19(16-27-21)13-22(26)25-10-8-24(9-11-25)15-18-4-3-7-23-14-18/h3-7,12,14,16H,2,8-11,13,15H2,1H3
• InChIKey: XWHRVIZDJDDCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7805822
• LogD (pH = 7.4): 2.6819355
• Log P: 2.7224374
• 摩尔折射率: 105.9703 cm^3
• 极化性: 41.91363 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5