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

• ChemBase编号: 575873
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CSc2ncccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H19FN4OS/c20-14-4-5-15-16(11-14)23-19(22-15)13-6-9-24(10-7-13)18(25)12-26-17-3-1-2-8-21-17/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,23)
• InChIKey: BLOSVBPIDLPDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3927455
• LogD (pH = 7.4): 2.603485
• Log P: 2.607034
• 摩尔折射率: 100.1851 cm^3
• 极化性: 39.42138 Å^3
• 极化表面积: 61.88 Å^2