1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 415671
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)CCOc1ccccc1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-25-19-8-7-18(21)20(22)17(19)15-24-11-9-23(10-12-24)13-14-26-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
• InChIKey: MHHWDFXVMQDODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.573018
• LogD (pH = 7.4): 3.1971228
• Log P: 3.5335443
• 摩尔折射率: 98.099 cm^3
• 极化性: 37.65065 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.22
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7