2-{4-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 528372
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c26-16-15-23-11-13-24(14-12-23)18-6-9-25(10-7-18)20-21-8-5-19(22-20)17-3-1-2-4-17/h5,8,17-18,26H,1-4,6-7,9-16H2
• InChIKey: RULNLXSDQGDJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99869263
• LogD (pH = 7.4): 0.7712717
• Log P: 1.8206928
• 摩尔折射率: 106.0831 cm^3
• 极化性: 40.55018 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.88
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5