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

• ChemBase编号: 430769
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)26-22(28)17-12-14-27(15-13-17)21-18-10-7-11-19(18)24-20(25-21)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,26,28)
• InChIKey: NQDSKCQVGQDWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.127506
• LogD (pH = 7.4): 4.514699
• Log P: 4.5228066
• 摩尔折射率: 124.2393 cm^3
• 极化性: 43.491093 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4