1-[2-(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: 430328
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2onc(c2)C)CCCC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H19FN4O2/c1-11-8-13(25-22-11)10-17(24)23-7-3-2-4-16(23)18-20-14-6-5-12(19)9-15(14)21-18/h5-6,8-9,16H,2-4,7,10H2,1H3,(H,20,21)
• InChIKey: CTMVWHLVUGOSSH-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]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[2-(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]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8470117
• LogD (pH = 7.4): 1.9546319
• Log P: 1.9562424
• 摩尔折射率: 89.846 cm^3
• 极化性: 35.02822 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: 1.88
• LOG S: -3.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3