4-(2,3-difluoro-4-methoxybenzoyl)-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 386458
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(c(c(cc1)OC)F)F
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C17H24F2N2O2/c1-5-12-10-20(8-9-21(12)11(2)3)17(22)13-6-7-14(23-4)16(19)15(13)18/h6-7,11-12H,5,8-10H2,1-4H3
• InChIKey: FOLHCVCLMVLCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluoro-4-methoxybenzoyl)-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-(2,3-difluoro-4-methoxybenzoyl)-2-ethyl-1-isopropylpiperazine
• 别名: 4-(2,3-difluoro-4-methoxybenzoyl)-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7147072
• LogD (pH = 7.4): 2.4373434
• Log P: 2.9585707
• 摩尔折射率: 85.9861 cm^3
• 极化性: 32.435772 Å^3
• 极化表面积: 32.78 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: 2.57
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4