1-(oxolan-3-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 529601
• 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(CC2COCC2)CC1
• Canonical SMILES: C1OCC(C1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-5-18(6-3-1)21-23-20-8-4-7-19(20)22(24-21)26-12-10-25(11-13-26)15-17-9-14-27-16-17/h1-3,5-6,17H,4,7-16H2
• InChIKey: WLJQWVFNXCUPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 2-phenyl-4-[4-(tetrahydro-3-furanylmethyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8236922
• LogD (pH = 7.4): 2.8688986
• Log P: 3.9008465
• 摩尔折射率: 119.9767 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4