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

• ChemBase编号: 864392
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-23(26-13-4-5-14-26)18-10-7-15-27(16-18)22-19-11-6-12-20(19)24-21(25-22)17-8-2-1-3-9-17/h1-3,8-9,18H,4-7,10-16H2
• InChIKey: BGXZBEOPFQNESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 2-phenyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9719067
• LogD (pH = 7.4): 4.356188
• Log P: 4.3641872
• 摩尔折射率: 122.7174 cm^3
• 极化性: 42.758152 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3