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

• ChemBase编号: 727134
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-22-12-5-4-9-19(22)17-27-13-15-28(16-14-27)24-20-10-6-11-21(20)25-23(26-24)18-7-2-1-3-8-18/h1-5,7-9,12,29H,6,10-11,13-17H2
• InChIKey: BBTIWIMVYGAAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.985338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.437467
• LogD (pH = 7.4): 4.4469504
• Log P: 4.8196006
• 摩尔折射率: 127.9765 cm^3
• 极化性: 44.815517 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4