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

• ChemBase编号: 671355
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: c12c(noc1CCN(C2)C1CC(NC(C1)(C)C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H27F2N3O/c1-20(2)10-14(11-21(3,4)25-20)26-8-7-18-15(12-26)19(24-27-18)13-5-6-16(22)17(23)9-13/h5-6,9,14,25H,7-8,10-12H2,1-4H3
• InChIKey: NDBXXDLHVZTWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• 别名: 3-(3,4-difluorophenyl)-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): -2.0331016
• LogD (pH = 7.4): -0.026977839
• Log P: 3.3669174
• 摩尔折射率: 102.8076 cm^3
• 极化性: 40.17776 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: 3.67
• LOG S: -4.06
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2