2-[4-(methylsulfanyl)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 620645
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H21N3OS/c1-22-15-6-4-13(5-7-15)11-17(21)20-10-2-3-14(12-20)16-8-9-18-19-16/h4-9,14H,2-3,10-12H2,1H3,(H,18,19)
• InChIKey: XXMPJSXJNURQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-{[4-(methylthio)phenyl]acetyl}-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3384385
• LogD (pH = 7.4): 2.3385959
• Log P: 2.338598
• 摩尔折射率: 92.0688 cm^3
• 极化性: 34.980038 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3