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

• ChemBase编号: 558583
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-23(27-13-4-5-14-27)18-11-15-26(16-12-18)22-19-9-6-10-20(19)24-21(25-22)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
• InChIKey: RMGPNUFLFUJZBM-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-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 2-phenyl-4-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-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): 3.8220944
• LogD (pH = 7.4): 4.2101293
• Log P: 4.218248
• 摩尔折射率: 122.8714 cm^3
• 极化性: 42.758163 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3