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

• ChemBase编号: 444321
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-30-21-10-5-7-19(17-21)18-28-13-15-29(16-14-28)25-22-11-6-12-23(22)26-24(27-25)20-8-3-2-4-9-20/h2-5,7-10,17H,6,11-16,18H2,1H3
• InChIKey: IYWBMJILHBWYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3-methoxybenzyl)-1-piperazinyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.288951
• LogD (pH = 7.4): 5.152525
• Log P: 5.463011
• 摩尔折射率: 132.4588 cm^3
• 极化性: 46.73466 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.82
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4