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

• ChemBase编号: 617166
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H22FN5O/c1-14-3-2-8-22-20(14)26-11-9-25(10-12-26)19(27)7-6-18-23-16-5-4-15(21)13-17(16)24-18/h2-5,8,13H,6-7,9-12H2,1H3,(H,23,24)
• InChIKey: CWBDJUBGGQKIRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2226583
• LogD (pH = 7.4): 2.4998431
• Log P: 2.6189892
• 摩尔折射率: 101.8809 cm^3
• 极化性: 39.266117 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4