2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 592670
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C13H19N3O2/c1-10-7-12(8-11(2)14-10)16-5-3-15(4-6-16)9-13(17)18/h7-8H,3-6,9H2,1-2H3,(H,17,18)
• InChIKey: AWINNBLWNTWFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: [4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.196033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0620923
• LogD (pH = 7.4): -2.7761102
• Log P: -1.9614391
• 摩尔折射率: 69.6474 cm^3
• 极化性: 26.464495 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.45
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3