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

• ChemBase编号: 433650
• 分子式: C17H30N2OS
• 平均质量: 310.4979
• 单一同位素质量: 310.20788459
• SMILES: C(=O)(N(C1CCCCC1)CCSCC)CC1=CCNCC1
• Canonical SMILES: CCSCCN(C(=O)CC1=CCNCC1)C1CCCCC1
• InChI: InChI=1S/C17H30N2OS/c1-2-21-13-12-19(16-6-4-3-5-7-16)17(20)14-15-8-10-18-11-9-15/h8,16,18H,2-7,9-14H2,1H3
• InChIKey: MBORQGKGHPUUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8812062
• LogD (pH = 7.4): 0.14079984
• Log P: 2.3042407
• 摩尔折射率: 92.8999 cm^3
• 极化性: 36.14386 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7