4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 385140
• 分子式: C14H19FN2O4
• 平均质量: 298.3100632
• 单一同位素质量: 298.13288532
• SMILES: C1(C(=O)O)NCCN(Cc2c(cc(c(c2)OC)OC)F)C1
• Canonical SMILES: COc1cc(CN2CCNC(C2)C(=O)O)c(cc1OC)F
• InChI: InChI=1S/C14H19FN2O4/c1-20-12-5-9(10(15)6-13(12)21-2)7-17-4-3-16-11(8-17)14(18)19/h5-6,11,16H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: VNZDVARYFIJBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazine-2-carboxylic acid
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.4027521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5771028
• LogD (pH = 7.4): -1.5823973
• Log P: -1.5770777
• 摩尔折射率: 74.3288 cm^3
• 极化性: 29.001057 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -4.33
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5