4-{4-[(2,6-difluoro-3-methoxyphenyl)methyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 500044
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(c(c(ccc1F)OC)F)CN1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C19H20F2N2O3/c1-26-17-7-6-16(20)15(18(17)21)12-22-8-10-23(11-9-22)14-4-2-13(3-5-14)19(24)25/h2-7H,8-12H2,1H3,(H,24,25)
• InChIKey: STLZQFDWXNOSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,6-difluoro-3-methoxyphenyl)methyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 4-{4-[(2,6-difluoro-3-methoxyphenyl)methyl]piperazin-1-yl}benzoic acid
• 别名: 4-[4-(2,6-difluoro-3-methoxybenzyl)piperazin-1-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.532044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8722686
• LogD (pH = 7.4): 0.79958135
• Log P: 1.8441908
• 摩尔折射率: 95.3015 cm^3
• 极化性: 35.306076 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5