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

• ChemBase编号: 396670
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c1-25-15-7-5-14(6-8-15)19(24)23-11-9-22(10-12-23)18-16-3-2-4-17(16)20-13-21-18/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: ALNFXUQPBIETKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(4-methoxybenzoyl)piperazine
• 别名: 4-[4-(4-methoxybenzoyl)-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): 2.092461
• LogD (pH = 7.4): 2.39858
• Log P: 2.4043555
• 摩尔折射率: 97.3768 cm^3
• 极化性: 35.904804 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3