4-[(2-fluoro-3-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 409953
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: C1(N(CCN(C1)Cc1c(c(OC)ccc1)F)C)C(=O)O
• Canonical SMILES: COc1cccc(c1F)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H19FN2O3/c1-16-6-7-17(9-11(16)14(18)19)8-10-4-3-5-12(20-2)13(10)15/h3-5,11H,6-9H2,1-2H3,(H,18,19)
• InChIKey: NRAVEWGOWJQXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-3-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-fluoro-3-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(2-fluoro-3-methoxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.38944185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2902246
• LogD (pH = 7.4): -1.316702
• Log P: -1.2907348
• 摩尔折射率: 73.1603 cm^3
• 极化性: 28.278275 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4