1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 739338
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H22FN5O/c20-14-7-8-15-16(13-14)23-19(22-15)17-5-1-2-12-25(17)18(26)6-3-10-24-11-4-9-21-24/h4,7-9,11,13,17H,1-3,5-6,10,12H2,(H,22,23)
• InChIKey: VGESHJDGLDXFFX-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]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 5-fluoro-2-{1-[4-(1H-pyrazol-1-yl)butanoyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2247317
• LogD (pH = 7.4): 2.3324826
• Log P: 2.3340948
• 摩尔折射率: 107.0698 cm^3
• 极化性: 37.753418 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5