5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 530213
• 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)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H20N2O3S2/c18-14(12-1-2-13(22-12)15(19)20)17-7-5-16(6-8-17)11-3-9-21-10-4-11/h1-2,11H,3-10H2,(H,19,20)
• InChIKey: RHVZHKSPTONCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0464945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0424461
• LogD (pH = 7.4): -1.3047652
• Log P: -1.041449
• 摩尔折射率: 89.3632 cm^3
• 极化性: 33.952045 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: 1.71
• LOG S: -3.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3