1-[(2,3-difluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 858810
• 分子式: C24H24F2N4
• 平均质量: 406.4709664
• 单一同位素质量: 406.19690323
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2c(c(F)ccc2)F)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H24F2N4/c25-20-10-4-8-18(22(20)26)16-29-12-14-30(15-13-29)24-19-9-5-11-21(19)27-23(28-24)17-6-2-1-3-7-17/h1-4,6-8,10H,5,9,11-16H2
• InChIKey: BGIJBSMBAMAJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2,3-difluorobenzyl)-1-piperazinyl]-2-phenyl-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): 4.751332
• LogD (pH = 7.4): 5.9121923
• Log P: 5.9530363
• 摩尔折射率: 126.4284 cm^3
• 极化性: 43.481472 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.63
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4