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

• ChemBase编号: 433008
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2cnccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H21FN4O/c21-15-7-8-16-17(12-15)24-20(23-16)18-5-1-2-11-25(18)19(26)9-6-14-4-3-10-22-13-14/h3-4,7-8,10,12-13,18H,1-2,5-6,9,11H2,(H,23,24)
• InChIKey: BLBDDKRPDKIUKD-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 5-fluoro-2-{1-[3-(3-pyridinyl)propanoyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5660834
• LogD (pH = 7.4): 2.7642894
• Log P: 2.767222
• 摩尔折射率: 96.3791 cm^3
• 极化性: 38.196064 Å^3
• 极化表面积: 61.88 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: 2.53
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4