1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine

• ChemBase编号: 569378
• 分子式: C16H22F2N2O4
• 平均质量: 344.3536864
• 单一同位素质量: 344.15476363
• SMILES: c1(C(=O)N2CCN(CC(OC)OC)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COC(CN1CCN(CC1)C(=O)c1c(OC)ccc(c1F)F)OC
• InChI: InChI=1S/C16H22F2N2O4/c1-22-12-5-4-11(17)15(18)14(12)16(21)20-8-6-19(7-9-20)10-13(23-2)24-3/h4-5,13H,6-10H2,1-3H3
• InChIKey: CFPYFYLDNYXMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(2,2-dimethoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7846441
• LogD (pH = 7.4): 1.4569888
• Log P: 1.4780174
• 摩尔折射率: 84.7005 cm^3
• 极化性: 32.1081 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.14
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6