4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 317521
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c12c(CN3CC(C(=O)c4c(ccc(c4)F)OC)CCC3)cccc1non2
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc2c1non2)F
• InChI: InChI=1S/C20H20FN3O3/c1-26-18-8-7-15(21)10-16(18)20(25)14-5-3-9-24(12-14)11-13-4-2-6-17-19(13)23-27-22-17/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3
• InChIKey: RQHBATRSVGVNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: [1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl](5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.763474
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0150344
• LogD (pH = 7.4): 2.7307935
• Log P: 3.232953
• 摩尔折射率: 99.4021 cm^3
• 极化性: 38.486767 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4