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

• ChemBase编号: 664435
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H21FN6O/c1-11-20-12(2)25(23-11)10-17(26)24-7-5-13(6-8-24)18-21-15-4-3-14(19)9-16(15)22-18/h3-4,9,13H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: XBKSIUPIPAZKEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2828827
• LogD (pH = 7.4): 1.4925679
• Log P: 1.4961033
• 摩尔折射率: 106.2646 cm^3
• 极化性: 36.73465 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3