2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 404789
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)CCO)nc1)C1CNCCC1
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-25(23,24)14-12-18-16(19-15(14)13-3-2-4-17-11-13)21-7-5-20(6-8-21)9-10-22/h12-13,17,22H,2-11H2,1H3
• InChIKey: QUZWMOPIUFYDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]piperazin-1-yl}ethanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -0.19
• LOG S: -0.72
• 极化表面积: 98.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.593055
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.214749
• LogD (pH = 7.4): -2.6593025
• Log P: -0.77525306
• 摩尔折射率: 98.312 cm^3
• 极化性: 38.104774 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5