1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 788356
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1cccs1
• InChI: InChI=1S/C17H21N3OS/c1-13-10-15(11-14(2)18-13)19-5-7-20(8-6-19)17(21)12-16-4-3-9-22-16/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: QCCFQMBJPZMVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(2-thienylacetyl)piperazine

理论计算性质

JChem

• 摩尔折射率: 89.4458 cm^3
• 极化性: 33.87086 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03618916
• LogD (pH = 7.4): 0.33551893
• Log P: 1.9475927

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.42