1-[4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 642315
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c1-18(30)27-12-10-20(11-13-27)28-14-16-29(17-15-28)24-21-8-5-9-22(21)25-23(26-24)19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-17H2,1H3
• InChIKey: ZRMOSNVXVKKFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 4-[4-(1-acetyl-4-piperidinyl)-1-piperazinyl]-2-phenyl-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): 0.60270417
• LogD (pH = 7.4): 2.628897
• Log P: 3.280494
• 摩尔折射率: 131.1053 cm^3
• 极化性: 46.127155 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3