4-[(3-chloropyridin-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 613300
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: C1(N(CCN(C1)Cc1c(Cl)cncc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccncc1Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-15-4-5-16(8-11(15)12(17)18)7-9-2-3-14-6-10(9)13/h2-3,6,11H,4-5,7-8H2,1H3,(H,17,18)
• InChIKey: HIAHMUYCTHZHNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.1851151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8896297
• LogD (pH = 7.4): -1.9167278
• Log P: -1.8900914
• 摩尔折射率: 69.1286 cm^3
• 极化性: 27.07887 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3