3-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 732259
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c22-19(26)12-11-15-6-5-13-25(14-15)21-17-9-4-10-18(17)23-20(24-21)16-7-2-1-3-8-16/h1-3,7-8,15H,4-6,9-14H2,(H2,22,26)
• InChIKey: AMWUFXVDUVIOEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.11516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.661885
• LogD (pH = 7.4): 4.0486383
• Log P: 4.056718
• 摩尔折射率: 114.6361 cm^3
• 极化性: 39.803123 Å^3
• 极化表面积: 72.11 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: 2.81
• LOG S: -4.16
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5