5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid

• ChemBase编号: 565782
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(nc(c2sc(cc2)C(=O)O)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc(s1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C15H15N3O3S/c19-14(18-6-2-1-3-7-18)11-9-16-8-10(17-11)12-4-5-13(22-12)15(20)21/h4-5,8-9H,1-3,6-7H2,(H,20,21)
• InChIKey: HLMHPFMTDONJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid
• 别名: 5-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3197064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4917962
• LogD (pH = 7.4): -1.7494993
• Log P: 1.6723559
• 摩尔折射率: 81.0804 cm^3
• 极化性: 31.868324 Å^3
• 极化表面积: 83.39 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: 1.67
• LOG S: -2.94
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3