2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 498773
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(scc(c1)CC(=O)N1CCN(Cc2cnccc2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O2S/c1-14(22)17-9-16(13-24-17)10-18(23)21-7-5-20(6-8-21)12-15-3-2-4-19-11-15/h2-4,9,11,13H,5-8,10,12H2,1H3
• InChIKey: ZMDSPUARIIEYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6549454
• LogD (pH = 7.4): 1.066997
• Log P: 1.0758528
• 摩尔折射率: 94.7797 cm^3
• 极化性: 36.326866 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5