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

• ChemBase编号: 843045
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H26N2O2S2/c21-18(17-4-3-16(24-17)15-2-1-11-22-15)20-9-7-19(8-10-20)14-5-12-23-13-6-14/h3-4,14-15H,1-2,5-13H2
• InChIKey: ZKNMSJRRKIGDOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61394775
• LogD (pH = 7.4): 2.127992
• Log P: 2.35768
• 摩尔折射率: 100.8853 cm^3
• 极化性: 38.876137 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3