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

• ChemBase编号: 834633
• 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(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22FN5O/c21-16-3-4-17-18(12-16)24-19(23-17)5-6-20(27)26-10-8-25(9-11-26)14-15-2-1-7-22-13-15/h1-4,7,12-13H,5-6,8-11,14H2,(H,23,24)
• InChIKey: CMJHSMZPMPKQFH-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-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
• 别名: 5-fluoro-2-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12514953
• LogD (pH = 7.4): 1.2956488
• Log P: 1.3444632
• 摩尔折射率: 100.6403 cm^3
• 极化性: 39.722794 Å^3
• 极化表面积: 65.12 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: 1.45
• LOG S: -1.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5