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

• ChemBase编号: 854767
• 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)NCCCC)CCC1
• Canonical SMILES: CCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-3-14-24-23(28)18-11-8-15-27(16-18)22-19-12-7-13-20(19)25-21(26-22)17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3,(H,24,28)
• InChIKey: SNZBKNSIUXKODB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6914425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6247516
• LogD (pH = 7.4): 5.008763
• Log P: 5.0167594
• 摩尔折射率: 124.1533 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: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4