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

• ChemBase编号: 582005
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC(C)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C23H30N4O/c1-23(2,3)26-22(28)17-11-8-14-27(15-17)21-18-12-7-13-19(18)24-20(25-21)16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,26,28)
• InChIKey: IDPZGKACIKOJRV-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-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(tert-butyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.491612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.277324
• LogD (pH = 7.4): 4.6607575
• Log P: 4.6687465
• 摩尔折射率: 124.0853 cm^3
• 极化性: 43.491077 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: 4.62
• LOG S: -6.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4