4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine

• ChemBase编号: 380414
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c12c(noc1CCN(C2)C1CC(NC(C1)(C)C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H28FN3O/c1-20(2)11-16(12-21(3,4)24-20)25-9-8-18-17(13-25)19(23-26-18)14-6-5-7-15(22)10-14/h5-7,10,16,24H,8-9,11-13H2,1-4H3
• InChIKey: XNDGXVBRHVGNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• 别名: 3-(3-fluorophenyl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.289248
• LogD (pH = 7.4): -0.2563056
• Log P: 3.2242153
• 摩尔折射率: 102.5912 cm^3
• 极化性: 40.528458 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.06
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2