6-fluoro-2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 596736
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C18H18FN5O/c1-11-9-20-10-21-16(11)12-4-6-24(7-5-12)18(25)17-22-14-3-2-13(19)8-15(14)23-17/h2-3,8-10,12H,4-7H2,1H3,(H,22,23)
• InChIKey: JTZOKULDDVRTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-3H-1,3-benzodiazole
• 别名: 6-fluoro-2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.394776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0679967
• LogD (pH = 7.4): 2.0322063
• Log P: 2.0687265
• 摩尔折射率: 91.6271 cm^3
• 极化性: 35.203495 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2