3-chloro-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 537589
• 分子式: C14H20ClN3O2S
• 平均质量: 329.8455
• 单一同位素质量: 329.09647558
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(CC1)CCCSC)Cl
• Canonical SMILES: CSCCCN1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C14H20ClN3O2S/c1-21-10-2-5-17-6-8-18(9-7-17)12-4-3-11(15)13(16-12)14(19)20/h3-4H,2,5-10H2,1H3,(H,19,20)
• InChIKey: KZZHGHSVULSQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{4-[3-(methylthio)propyl]piperazin-1-yl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8989369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22855721
• LogD (pH = 7.4): 0.16889726
• Log P: 0.24197496
• 摩尔折射率: 88.2196 cm^3
• 极化性: 33.42559 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6