1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 472915
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)CSc2ncccc2)CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C17H19N3O2S/c21-15-6-4-14(5-7-15)19-9-11-20(12-10-19)17(22)13-23-16-3-1-2-8-18-16/h1-8,21H,9-13H2
• InChIKey: HIDOOBPQNBJYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 4-{4-[(2-pyridinylthio)acetyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.187408
• LogD (pH = 7.4): 2.2189863
• Log P: 2.2199814
• 摩尔折射率: 93.3508 cm^3
• 极化性: 35.359135 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.16
• LOG S: -3.78
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4