N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide

• ChemBase编号: 571897
• 分子式: C12H22N2OS
• 平均质量: 242.38088
• 单一同位素质量: 242.14528433
• SMILES: N1(CC(CNC(=O)CSCC=C)CCC1)C
• Canonical SMILES: C=CCSCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C12H22N2OS/c1-3-7-16-10-12(15)13-8-11-5-4-6-14(2)9-11/h3,11H,1,4-10H2,2H3,(H,13,15)
• InChIKey: NHXWTZBSCXAMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide
• 别名: 2-(allylthio)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.05028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2039824
• LogD (pH = 7.4): -0.5817884
• Log P: 0.9633978
• 摩尔折射率: 71.225 cm^3
• 极化性: 27.662231 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: 1.33
• LOG S: -2.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6