1-(2-{1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 643878
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(C(C2=CCCN(C2)CCSCC)CCCC1)C(=O)C
• Canonical SMILES: CCSCCN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C16H28N2OS/c1-3-20-12-11-17-9-6-7-15(13-17)16-8-4-5-10-18(16)14(2)19/h7,16H,3-6,8-13H2,1-2H3
• InChIKey: KTYRCCVFTMRDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[2-(ethylsulfanyl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[2-(ethylthio)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3658012
• LogD (pH = 7.4): 0.3266311
• Log P: 1.6882848
• 摩尔折射率: 88.8833 cm^3
• 极化性: 34.299973 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5