N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 847834
• 分子式: C13H26N2OS
• 平均质量: 258.42334
• 单一同位素质量: 258.17658446
• SMILES: N1(CC(CCNC(=O)CSC(C)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CSC(C)C
• InChI: InChI=1S/C13H26N2OS/c1-11(2)17-10-13(16)14-7-6-12-5-4-8-15(3)9-12/h11-12H,4-10H2,1-3H3,(H,14,16)
• InChIKey: GQORYJLATHQZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: 2-(isopropylsulfanyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• 别名: 2-(isopropylthio)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.144897
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.053817
• LogD (pH = 7.4): -0.6964994
• Log P: 1.304765
• 摩尔折射率: 75.9787 cm^3
• 极化性: 29.74481 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6