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

• ChemBase编号: 704450
• 分子式: C28H33N5
• 平均质量: 439.59512
• 单一同位素质量: 439.27359608
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C28H33N5/c1-3-8-22(9-4-1)27-29-26-13-7-12-25(26)28(30-27)33-20-18-32(19-21-33)24-14-16-31(17-15-24)23-10-5-2-6-11-23/h1-6,8-11,24H,7,12-21H2
• InChIKey: QRFIEYCYVDVOAI-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-(1-phenylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1-phenylpiperidin-4-yl)piperazine
• 别名: 2-phenyl-4-[4-(1-phenyl-4-piperidinyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0356698
• LogD (pH = 7.4): 5.0942936
• Log P: 5.963681
• 摩尔折射率: 147.3326 cm^3
• 极化性: 52.016922 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -6.6
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4