ethyl 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 413296
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H33N5O2/c1-2-32-25(31)30-13-11-20(12-14-30)28-15-17-29(18-16-28)24-21-9-6-10-22(21)26-23(27-24)19-7-4-3-5-8-19/h3-5,7-8,20H,2,6,9-18H2,1H3
• InChIKey: GFCVCUBJRNZREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6619823
• LogD (pH = 7.4): 3.6682496
• Log P: 4.2375827
• 摩尔折射率: 137.4775 cm^3
• 极化性: 48.655396 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3