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

• ChemBase编号: 750854
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(F)(F)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c22-21(23,24)13-25-20(29)15-8-5-11-28(12-15)19-16-9-4-10-17(16)26-18(27-19)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,25,29)
• InChIKey: MCAFTLNLQKDKMP-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-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 9.9854145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.308372
• LogD (pH = 7.4): 4.6916976
• Log P: 4.7007375
• 摩尔折射率: 115.7298 cm^3
• 极化性: 38.99516 Å^3

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.54