4-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 585751
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H22N4OS2/c22-17(15-2-1-14(24-15)16-18-5-6-19-16)21-7-3-13(4-8-21)20-9-11-23-12-10-20/h1-2,5-6,13H,3-4,7-12H2,(H,18,19)
• InChIKey: YMKUOIFEIQNQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-(1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}piperidin-4-yl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 11.751378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7180098
• LogD (pH = 7.4): 0.32593945
• Log P: 1.4750909
• 摩尔折射率: 110.4714 cm^3
• 极化性: 38.638073 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3