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

• ChemBase编号: 548357
• 分子式: C26H28N4
• 平均质量: 396.52732
• 单一同位素质量: 396.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)C2Cc3c(C2)cccc3)c2c(n1)CCC2
• InChI: InChI=1S/C26H28N4/c1-2-7-19(8-3-1)25-27-24-12-6-11-23(24)26(28-25)30-15-13-29(14-16-30)22-17-20-9-4-5-10-21(20)18-22/h1-5,7-10,22H,6,11-18H2
• InChIKey: ZICHCXCUJKBGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9714396
• LogD (pH = 7.4): 5.0176773
• Log P: 6.025992
• 摩尔折射率: 133.7304 cm^3
• 极化性: 47.041046 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -6.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3