5-[2-(pyridin-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 820661
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H16N2O3S/c19-15(13-6-7-14(22-13)16(20)21)18-9-2-1-5-12(18)11-4-3-8-17-10-11/h3-4,6-8,10,12H,1-2,5,9H2,(H,20,21)
• InChIKey: IEWVDQFIUHJUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-(pyridin-3-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2792056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.578276
• LogD (pH = 7.4): -0.8914453
• Log P: 1.3017911
• 摩尔折射率: 83.1279 cm^3
• 极化性: 31.407614 Å^3
• 极化表面积: 70.5 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: 1.78
• LOG S: -1.73
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3