5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 749762
• 分子式: C15H20N2O3S2
• 平均质量: 340.4609
• 单一同位素质量: 340.09153451
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H20N2O3S2/c18-14(12-1-2-13(22-12)15(19)20)17-5-3-11(4-6-17)16-7-9-21-10-8-16/h1-2,11H,3-10H2,(H,19,20)
• InChIKey: OPPDGKAHMDGFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2514153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3697768
• LogD (pH = 7.4): -1.3933057
• Log P: -1.3691232
• 摩尔折射率: 89.6712 cm^3
• 极化性: 33.952816 Å^3
• 极化表面积: 60.85 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: 1.64
• LOG S: -3.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3