N-(2,3-dihydro-1H-inden-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 654721
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N4O/c33-28(29-23-17-21-9-4-5-10-22(21)18-23)20-13-15-32(16-14-20)27-24-11-6-12-25(24)30-26(31-27)19-7-2-1-3-8-19/h1-5,7-10,20,23H,6,11-18H2,(H,29,33)
• InChIKey: SLABIKPHPPXUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.450784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.30418
• LogD (pH = 7.4): 5.692207
• Log P: 5.7003255
• 摩尔折射率: 142.7811 cm^3
• 极化性: 50.525738 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 4.48
• LOG S: -7.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4