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

• ChemBase编号: 780422
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC(F)(F)F)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c17-10-4-5-11-12(9-10)22-15(21-11)13-3-1-2-8-23(13)14(24)6-7-16(18,19)20/h4-5,9,13H,1-3,6-8H2,(H,21,22)
• InChIKey: UMPPTTOBQVJART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 5-fluoro-2-[1-(4,4,4-trifluorobutanoyl)-2-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.932025
• LogD (pH = 7.4): 3.0396416
• Log P: 3.041252
• 摩尔折射率: 79.2243 cm^3
• 极化性: 30.676573 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: 2.98
• LOG S: -4.25
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4