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

• ChemBase编号: 490626
• 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(c2ncccc2C)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-4-3-5-19-18(13)21-8-6-20(7-9-21)17(23)11-15-10-16(14(2)22)24-12-15/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: NKCCETZPWAPUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-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): 1.1912282
• LogD (pH = 7.4): 2.2353108
• Log P: 2.3503788
• 摩尔折射率: 96.0203 cm^3
• 极化性: 35.87608 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4