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

• ChemBase编号: 637489
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc(c(cc2)O)Cl)CC1
• Canonical SMILES: Oc1ccc(cc1Cl)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H25ClN4O/c25-20-15-17(9-10-22(20)30)16-28-11-13-29(14-12-28)24-19-7-4-8-21(19)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,9-10,15,30H,4,7-8,11-14,16H2
• InChIKey: BGODZZARGPCYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• IUPAC传统名: 2-chloro-4-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]phenol
• 别名: 2-chloro-4-{[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: 7.954273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4636283
• LogD (pH = 7.4): 5.7489243
• Log P: 5.711614
• 摩尔折射率: 132.7813 cm^3
• 极化性: 46.672215 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4