5-fluoro-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 711848
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H20FN5/c1-11-16(20-10-19-11)9-23-6-4-12(5-7-23)17-21-14-3-2-13(18)8-15(14)22-17/h2-3,8,10,12H,4-7,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: WPGQKKHUPYKBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.448291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6310617
• LogD (pH = 7.4): 0.6275499
• Log P: 1.6692709
• 摩尔折射率: 87.3883 cm^3
• 极化性: 34.23001 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.04
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3