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

• ChemBase编号: 599135
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H21FN4O/c21-16-4-5-17-18(12-16)24-20(23-17)15-7-10-25(11-8-15)19(26)6-3-14-2-1-9-22-13-14/h1-2,4-5,9,12-13,15H,3,6-8,10-11H2,(H,23,24)
• InChIKey: KHYSCSARRXFSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(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]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.996674
• LogD (pH = 7.4): 2.2951918
• Log P: 2.300027
• 摩尔折射率: 96.7891 cm^3
• 极化性: 38.197018 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: 2.45
• LOG S: -2.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4