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

• ChemBase编号: 821601
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCn2c(ncc2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H24FN5O/c1-14-22-9-12-25(14)10-4-6-19(27)26-11-3-2-5-18(26)20-23-16-8-7-15(21)13-17(16)24-20/h7-9,12-13,18H,2-6,10-11H2,1H3,(H,23,24)
• InChIKey: RATQAJHDURPCPB-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]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 5-fluoro-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0123689
• LogD (pH = 7.4): 1.8878282
• Log P: 2.1345055
• 摩尔折射率: 100.4586 cm^3
• 极化性: 39.52158 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5