2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 687839
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(N2CC(N(CC2)C2CCCCC2)CCO)nc(C2CCCC2)ccn1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-15-11-19-16-24(13-14-25(19)18-8-2-1-3-9-18)21-22-12-10-20(23-21)17-6-4-5-7-17/h10,12,17-19,26H,1-9,11,13-16H2
• InChIKey: BKSHISLDPPKTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclohexyl-4-(4-cyclopentylpyrimidin-2-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclohexyl-4-(4-cyclopentyl-2-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7272062
• LogD (pH = 7.4): 2.4486744
• Log P: 3.712884
• 摩尔折射率: 106.1818 cm^3
• 极化性: 40.865482 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 4.46
• LOG S: -4.61
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5