5-(piperidin-4-yl)-3-[2-(propan-2-ylsulfanyl)ethyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 443295
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CCSC(C)C
• Canonical SMILES: CC(SCCN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-13(2)25-11-10-22-16(23)18(21-17(22)24,14-5-8-19-9-6-14)15-4-3-7-20-12-15/h3-4,7,12-14,19H,5-6,8-11H2,1-2H3,(H,21,24)
• InChIKey: SLQIWOLTISFETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-3-[2-(propan-2-ylsulfanyl)ethyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(isopropylsulfanyl)ethyl]-5-(piperidin-4-yl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-[2-(isopropylthio)ethyl]-5-piperidin-4-yl-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.059322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2475846
• LogD (pH = 7.4): -1.5201524
• Log P: 0.6650606
• 摩尔折射率: 99.4746 cm^3
• 极化性: 38.92095 Å^3
• 极化表面积: 74.33 Å^2