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

• ChemBase编号: 428088
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(noc2CCN(c2cc(N3CCCCC3)ncn2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H22FN5O/c22-16-6-4-5-15(11-16)21-17-13-27(10-7-18(17)28-25-21)20-12-19(23-14-24-20)26-8-2-1-3-9-26/h4-6,11-12,14H,1-3,7-10,13H2
• InChIKey: SZXFDBXYWZZWFK-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]-6-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(piperidin-1-yl)pyrimidine
• 别名: 3-(3-fluorophenyl)-5-(6-piperidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0132918
• LogD (pH = 7.4): 4.191747
• Log P: 4.301089
• 摩尔折射率: 108.6812 cm^3
• 极化性: 40.187393 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 3.14
• LOG S: -4.65
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3