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

• ChemBase编号: 321240
• 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(CC)C)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-3-16(2)24-23(28)18-12-14-27(15-13-18)22-19-10-7-11-20(19)25-21(26-22)17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,24,28)
• InChIKey: QLVSKCZIXJKREU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4650717
• LogD (pH = 7.4): 4.852958
• Log P: 4.861075
• 摩尔折射率: 124.1251 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.17
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4