1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 642726
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CSc2ccncc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H19FN4OS/c20-13-4-5-15-16(11-13)23-19(22-15)17-3-1-2-10-24(17)18(25)12-26-14-6-8-21-9-7-14/h4-9,11,17H,1-3,10,12H2,(H,22,23)
• InChIKey: MVJVQKPVYKQXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 5-fluoro-2-{1-[(pyridin-4-ylthio)acetyl]piperidin-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2686098
• LogD (pH = 7.4): 2.4766724
• Log P: 2.4797716
• 摩尔折射率: 99.4616 cm^3
• 极化性: 39.404762 Å^3
• 极化表面积: 61.88 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: 2.59
• LOG S: -4.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4