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

• ChemBase编号: 374180
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-8-14(25-22-11)10-17(24)23-6-4-12(5-7-23)18-20-15-3-2-13(19)9-16(15)21-18/h2-3,8-9,12H,4-7,10H2,1H3,(H,20,21)
• InChIKey: BUFIWKBPWXGLPN-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 5-fluoro-2-{1-[(3-methyl-5-isoxazolyl)acetyl]-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): 1.2776014
• LogD (pH = 7.4): 1.4855343
• Log P: 1.4890473
• 摩尔折射率: 90.256 cm^3
• 极化性: 35.02915 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3