2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 402806
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H22FN5O2/c1-14-3-2-6-22-20(14)26-9-7-25(8-10-26)19(27)13-28-12-18-23-16-5-4-15(21)11-17(16)24-18/h2-6,11H,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: ZCQUMMAOUHUJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 5-fluoro-2-({2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.262727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86574835
• LogD (pH = 7.4): 1.9818602
• Log P: 2.0979881
• 摩尔折射率: 103.5256 cm^3
• 极化性: 39.97184 Å^3
• 极化表面积: 74.35 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.03
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5