1-(5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 824874
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: C(=O)(c1sc(cc1)C(=O)C)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H21NO2S2/c1-13(20)16-9-10-17(23-16)18(21)19-11-3-2-5-14(19)7-8-15-6-4-12-22-15/h4,6,9-10,12,14H,2-3,5,7-8,11H2,1H3
• InChIKey: KDRYNKVXMXYKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.685944
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.154924
• LogD (pH = 7.4): 4.154924
• Log P: 4.154924
• 摩尔折射率: 94.8313 cm^3
• 极化性: 36.01121 Å^3
• 极化表面积: 37.38 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: 3.58
• LOG S: -4.79
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5