4-[(2-aminopyridin-3-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 646916
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: C1(C(=O)O)NCCN(Cc2c(nccc2)N)C1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C11H16N4O2/c12-10-8(2-1-3-14-10)6-15-5-4-13-9(7-15)11(16)17/h1-3,9,13H,4-7H2,(H2,12,14)(H,16,17)
• InChIKey: CUXBOVJXLVDOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8017798
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1719706
• LogD (pH = 7.4): -2.8761034
• Log P: -2.881479
• 摩尔折射率: 64.043 cm^3
• 极化性: 24.473232 Å^3
• 极化表面积: 91.48 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: 3
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3