4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 465136
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-3-4-11(15)10(13(9)16)7-18-6-5-17(2)12(8-18)14(19)20/h3-4,12H,5-8H2,1-2H3,(H,19,20)
• InChIKey: CMHUZBZHXJFIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(6-chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.46382415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.011602364
• LogD (pH = 7.4): -0.04273206
• Log P: -0.011753252
• 摩尔折射率: 76.5431 cm^3
• 极化性: 29.41534 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3