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

• ChemBase编号: 523584
• 分子式: C25H28N4
• 平均质量: 384.51662
• 单一同位素质量: 384.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H28N4/c1-3-8-20(9-4-1)14-15-28-16-18-29(19-17-28)25-22-12-7-13-23(22)26-24(27-25)21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
• InChIKey: FBKBAEJNTNBXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-phenylethyl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-phenylethyl)piperazine
• 别名: 2-phenyl-4-[4-(2-phenylethyl)-1-piperazinyl]-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): 3.120509
• LogD (pH = 7.4): 5.1643844
• Log P: 5.9333944
• 摩尔折射率: 130.7506 cm^3
• 极化性: 46.01726 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.69
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5