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

• ChemBase编号: 559670
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2noc(c2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1noc(c1)C
• InChI: InChI=1S/C17H19FN4O/c1-11-8-14(21-23-11)10-22-6-4-12(5-7-22)17-19-15-3-2-13(18)9-16(15)20-17/h2-3,8-9,12H,4-7,10H2,1H3,(H,19,20)
• InChIKey: AOVXGWUQBGDJTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.052961327
• LogD (pH = 7.4): 1.9938265
• Log P: 2.3819482
• 摩尔折射率: 86.034 cm^3
• 极化性: 33.40169 Å^3
• 极化表面积: 57.95 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: 2.24
• LOG S: -3.94
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3