6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 504814
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2cc(nc(c2)C)C)CCN(c2ncc(C(=O)O)cc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H20N4O2/c1-12-9-15(10-13(2)19-12)20-5-7-21(8-6-20)16-4-3-14(11-18-16)17(22)23/h3-4,9-11H,5-8H2,1-2H3,(H,22,23)
• InChIKey: CMUPIOGXTSIEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9779918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0493482
• LogD (pH = 7.4): -0.28654677
• Log P: -0.27559263
• 摩尔折射率: 89.4741 cm^3
• 极化性: 32.90588 Å^3
• 极化表面积: 69.56 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: 2.09
• LOG S: -3.26
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3