N-({1-[2-(ethylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

• ChemBase编号: 727355
• 分子式: C12H22N2OS
• 平均质量: 242.38088
• 单一同位素质量: 242.14528433
• SMILES: N1(CC=C(CNC(=O)C)CC1)CCSCC
• Canonical SMILES: CCSCCN1CCC(=CC1)CNC(=O)C
• InChI: InChI=1S/C12H22N2OS/c1-3-16-9-8-14-6-4-12(5-7-14)10-13-11(2)15/h4H,3,5-10H2,1-2H3,(H,13,15)
• InChIKey: UFGRWQQTANVBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(ethylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(ethylsulfanyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)acetamide
• 别名: N-({1-[2-(ethylthio)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.924614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4073205
• LogD (pH = 7.4): -0.6785932
• 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