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

• ChemBase编号: 851507
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2nc([nH]n2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H21FN6O/c1-11-20-16(24-23-11)7-8-17(26)25-9-3-2-4-15(25)18-21-13-6-5-12(19)10-14(13)22-18/h5-6,10,15H,2-4,7-9H2,1H3,(H,21,22)(H,20,23,24)
• InChIKey: YMXCGOXDVWTVBY-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 5-fluoro-2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.129288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0573087
• LogD (pH = 7.4): 2.1583886
• Log P: 2.1677759
• 摩尔折射率: 95.4473 cm^3
• 极化性: 36.81107 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4