3-chloro-6-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 649892
• 分子式: C14H18ClN3O4
• 平均质量: 327.76342
• 单一同位素质量: 327.09858375
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(CC(=O)OCC)CC1)Cl
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C14H18ClN3O4/c1-2-22-12(19)9-17-5-7-18(8-6-17)11-4-3-10(15)13(16-11)14(20)21/h3-4H,2,5-9H2,1H3,(H,20,21)
• InChIKey: NZIGLHSYTDFJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.89658004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20386001
• LogD (pH = 7.4): -1.2232245
• Log P: 0.38573456
• 摩尔折射率: 81.9846 cm^3
• 极化性: 31.22411 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.32
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6