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

• ChemBase编号: 580252
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H24N4O/c1-2-5-16(6-3-1)24-14-13-22-9-11-23(12-10-22)19-17-7-4-8-18(17)20-15-21-19/h1-3,5-6,15H,4,7-14H2
• InChIKey: ABUTVQJRQVIZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(2-phenoxyethyl)piperazine
• 别名: 4-[4-(2-phenoxyethyl)-1-piperazinyl]-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): 1.1408916
• LogD (pH = 7.4): 2.8605218
• Log P: 3.1250076
• 摩尔折射率: 96.5241 cm^3
• 极化性: 36.433636 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5