2-(5-acetylthiophen-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 527544
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(scc(c1)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-8-17(9-14(2)20-13)21-4-6-22(7-5-21)19(24)11-16-10-18(15(3)23)25-12-16/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: UTKMZBOARQUBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40616333
• LogD (pH = 7.4): -0.10683357
• Log P: 1.5052402
• 摩尔折射率: 99.8486 cm^3
• 极化性: 37.633755 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: 1.61
• LOG S: -3.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4