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

• ChemBase编号: 590633
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4/c1-2-7-17(8-3-1)21-23-20-12-6-11-19(20)22(24-21)26-15-13-25(14-16-26)18-9-4-5-10-18/h1-3,7-8,18H,4-6,9-16H2
• InChIKey: ASXFYKWNMRLDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-cyclopentyl-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): 2.051161
• LogD (pH = 7.4): 4.0808296
• Log P: 5.209516
• 摩尔折射率: 117.7962 cm^3
• 极化性: 41.264744 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: 4.31
• LOG S: -4.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3