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

• ChemBase编号: 507533
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CC)C)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-25(2)22(27)17-12-14-26(15-13-17)21-18-10-7-11-19(18)23-20(24-21)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3
• InChIKey: ITQNMDCWOAGMEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7966628
• LogD (pH = 7.4): 4.184838
• Log P: 4.1929584
• 摩尔折射率: 120.079 cm^3
• 极化性: 41.646984 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3