N-(2-methylprop-2-en-1-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 466713
• 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)NCC(=C)C)CC1
• Canonical SMILES: CC(=C)CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-16(2)15-24-23(28)18-11-13-27(14-12-18)22-19-9-6-10-20(19)25-21(26-22)17-7-4-3-5-8-17/h3-5,7-8,18H,1,6,9-15H2,2H3,(H,24,28)
• InChIKey: ZXLOMJSVKSHWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylprop-2-en-1-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2-methylprop-2-en-1-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methyl-2-propen-1-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.491675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.17691
• LogD (pH = 7.4): 4.5650034
• Log P: 4.5731225
• 摩尔折射率: 123.8784 cm^3
• 极化性: 43.252792 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.28
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5