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

• ChemBase编号: 437056
• 分子式: C23H30N4
• 平均质量: 362.5111
• 单一同位素质量: 362.24704698
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H30N4/c1-3-8-18(9-4-1)22-24-21-13-7-12-20(21)23(25-22)27-16-14-26(15-17-27)19-10-5-2-6-11-19/h1,3-4,8-9,19H,2,5-7,10-17H2
• InChIKey: SUBXYAQNSXTFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-(4-cyclohexyl-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): 2.299941
• LogD (pH = 7.4): 4.2961607
• Log P: 5.6297555
• 摩尔折射率: 122.3972 cm^3
• 极化性: 43.11068 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: 4.87
• LOG S: -5.33
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3