1-(4-methoxyphenyl)-3-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 386666
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c2c(o1)cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-19-6-4-5-7-20(19)27-21(15)14-23-12-13-24(22(25)16(23)2)17-8-10-18(26-3)11-9-17/h4-11,16H,12-14H2,1-3H3
• InChIKey: OKOHDLGVLJUDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.564638
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4422057
• LogD (pH = 7.4): 3.4663699
• Log P: 3.5231078
• 摩尔折射率: 104.8264 cm^3
• 极化性: 41.631702 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.14
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4