5-{[4-(piperidin-1-yl)butanamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 442635
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(sc(cc1)CNC(=O)CCCN1CCCCC1)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(s1)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C15H22N2O3S/c18-14(5-4-10-17-8-2-1-3-9-17)16-11-12-6-7-13(21-12)15(19)20/h6-7H,1-5,8-11H2,(H,16,18)(H,19,20)
• InChIKey: VECZTTOXHCYSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(piperidin-1-yl)butanamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[4-(piperidin-1-yl)butanamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[4-(1-piperidinyl)butanoyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8449009
• LogD (pH = 7.4): -0.8452188
• Log P: -0.8432956
• 摩尔折射率: 82.9308 cm^3
• 极化性: 31.792082 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7