2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3-phenylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 624612
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CC(N(CC2)CCCc2ccccc2)CCO)c2c(ncn1)CCC2
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1ncnc2c1CCC2
• InChI: InChI=1S/C22H30N4O/c27-15-11-19-16-26(22-20-9-4-10-21(20)23-17-24-22)14-13-25(19)12-5-8-18-6-2-1-3-7-18/h1-3,6-7,17,19,27H,4-5,8-16H2
• InChIKey: WEUFOWSEPHNSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3-phenylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-(3-phenylpropyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48023444
• LogD (pH = 7.4): 2.4149663
• Log P: 3.3682857
• 摩尔折射率: 110.7684 cm^3
• 极化性: 41.828106 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7