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

• ChemBase编号: 614855
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(F)(F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c22-21(23,24)13-25-20(29)15-9-11-28(12-10-15)19-16-7-4-8-17(16)26-18(27-19)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,25,29)
• InChIKey: GIZDHLUVTBLROW-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}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.913744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1585584
• LogD (pH = 7.4): 4.5454526
• Log P: 4.5547976
• 摩尔折射率: 115.8838 cm^3
• 极化性: 38.99517 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: 3.79
• LOG S: -6.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4