6-[(3,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 822807
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: n1c(C(=O)O)cccc1CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H19N3O2/c1-10-8-16(7-6-15(10)2)9-11-4-3-5-12(14-11)13(17)18/h3-5,10H,6-9H2,1-2H3,(H,17,18)
• InChIKey: LWCYGZAPEPNICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(3,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0595529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.666295
• LogD (pH = 7.4): -1.6903101
• Log P: -1.6498098
• 摩尔折射率: 69.2747 cm^3
• 极化性: 26.976295 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: -0.9
• LOG S: -0.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3