5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 620557
• 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)CCC1CN(CCC1)C)C(=O)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-17-8-2-3-11(10-17)4-7-14(18)16-9-12-5-6-13(21-12)15(19)20/h5-6,11H,2-4,7-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: BYHOAQLGJDRRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[3-(1-methylpiperidin-3-yl)propanamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[3-(1-methyl-3-piperidinyl)propanoyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3359694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9144935
• LogD (pH = 7.4): -0.91929716
• Log P: -0.9130135
• 摩尔折射率: 82.7308 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6