4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 587984
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(N2CC(=O)N(Cc3c(F)cccc3)CC2)c2c(ncn1)CCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H19FN4O/c19-15-6-2-1-4-13(15)10-22-8-9-23(11-17(22)24)18-14-5-3-7-16(14)20-12-21-18/h1-2,4,6,12H,3,5,7-11H2
• InChIKey: DGYPZUCQEXOJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.46292
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1686058
• LogD (pH = 7.4): 2.4429255
• Log P: 2.4478812
• 摩尔折射率: 90.482 cm^3
• 极化性: 33.278248 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: 1.64
• LOG S: -2.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3