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

• ChemBase编号: 493158
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H19FN4O/c20-15-3-4-16-17(11-15)23-19(22-16)14-5-8-24(9-6-14)18(25)10-13-2-1-7-21-12-13/h1-4,7,11-12,14H,5-6,8-10H2,(H,22,23)
• InChIKey: GVPQSNUEBXNNJP-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]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 5-fluoro-2-[1-(3-pyridinylacetyl)-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): 1.562983
• LogD (pH = 7.4): 1.8507984
• Log P: 1.8554583
• 摩尔折射率: 92.1881 cm^3
• 极化性: 36.3551 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3