1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 442773
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-5-17(6-3-1)21-23-20-8-4-7-19(20)22(24-21)26-13-11-25(12-14-26)18-9-15-27-16-10-18/h1-3,5-6,18H,4,7-16H2
• InChIKey: QDTKANUVUQDOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 2-phenyl-4-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Log P: 3.8474836
• 摩尔折射率: 119.8585 cm^3
• 极化性: 41.933224 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82519025
• LogD (pH = 7.4): 2.8693385

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0