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

• ChemBase编号: 677882
• 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)CCCc2c[nH]nc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H22FN5O/c20-14-7-8-15-16(10-14)24-19(23-15)17-5-1-2-9-25(17)18(26)6-3-4-13-11-21-22-12-13/h7-8,10-12,17H,1-6,9H2,(H,21,22)(H,23,24)
• InChIKey: JLOPBTARNUVTGV-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-4-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 5-fluoro-2-{1-[4-(1H-pyrazol-4-yl)butanoyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6242764
• LogD (pH = 7.4): 2.7320347
• Log P: 2.733647
• 摩尔折射率: 96.8244 cm^3
• 极化性: 37.75217 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5