4-(2,6-dimethoxybenzoyl)-1-phenylpiperazin-2-one

• ChemBase编号: 575865
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(C(=O)C1)c1ccccc1)OC
• InChI: InChI=1S/C19H20N2O4/c1-24-15-9-6-10-16(25-2)18(15)19(23)20-11-12-21(17(22)13-20)14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3
• InChIKey: DXENBQHMMPYCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxybenzoyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(2,6-dimethoxybenzoyl)-1-phenylpiperazin-2-one
• 别名: 4-(2,6-dimethoxybenzoyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291736
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.560722
• LogD (pH = 7.4): 1.560722
• Log P: 1.560722
• 摩尔折射率: 93.365 cm^3
• 极化性: 35.642185 Å^3
• 极化表面积: 59.08 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: 1.59
• LOG S: -3.04
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4