4-{4-[3-(4-fluorophenoxy)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine

• ChemBase编号: 354224
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C22H22FN5O/c23-16-3-5-17(6-4-16)29-18-2-1-11-28(14-18)22-19-12-25-13-20(19)26-21(27-22)15-7-9-24-10-8-15/h3-10,18,25H,1-2,11-14H2
• InChIKey: IUNCQCBYVKJESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenoxy)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• IUPAC传统名: 4-{4-[3-(4-fluorophenoxy)piperidin-1-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl}pyridine
• 别名: 4-[3-(4-fluorophenoxy)-1-piperidinyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.487806
• LogD (pH = 7.4): 3.1734672
• Log P: 3.6151958
• 摩尔折射率: 119.9788 cm^3
• 极化性: 41.928547 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.52
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4