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

• ChemBase编号: 434194
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCCOC)CCC1
• Canonical SMILES: COCCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-29-15-7-13-24-23(28)18-10-6-14-27(16-18)22-19-11-5-12-20(19)25-21(26-22)17-8-3-2-4-9-17/h2-4,8-9,18H,5-7,10-16H2,1H3,(H,24,28)
• InChIKey: LSHYJUQXJWQBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3154974
• LogD (pH = 7.4): 3.69952
• Log P: 3.7075167
• 摩尔折射率: 126.1886 cm^3
• 极化性: 44.17391 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6