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

• ChemBase编号: 338941
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)O
• InChI: InChI=1S/C23H30N4O2/c1-2-18(28)15-24-23(29)17-11-13-27(14-12-17)22-19-9-6-10-20(19)25-21(26-22)16-7-4-3-5-8-16/h3-5,7-8,17-18,28H,2,6,9-15H2,1H3,(H,24,29)
• InChIKey: TXGNJHHYZVNFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.790061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.423309
• LogD (pH = 7.4): 3.8112288
• Log P: 3.819346
• 摩尔折射率: 125.6688 cm^3
• 极化性: 44.100914 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.53
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5