N-({1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 502300
• 分子式: C12H22N2OS
• 平均质量: 242.38088
• 单一同位素质量: 242.14528433
• SMILES: C1(=CCCN(C1)CCSCC)CNC(=O)C
• Canonical SMILES: CCSCCN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C12H22N2OS/c1-3-16-8-7-14-6-4-5-12(10-14)9-13-11(2)15/h5H,3-4,6-10H2,1-2H3,(H,13,15)
• InChIKey: IJOQQRRYDADQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(ethylsulfanyl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(ethylthio)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.143427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.3495564
• LogD (pH = 7.4): -0.60474455
• Log P: 0.5544754
• 摩尔折射率: 72.1744 cm^3
• 极化性: 27.658241 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: 0.68
• LOG S: -1.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6