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

• ChemBase编号: 382750
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(CC2)CO)nc1)C1CNCCC1
• Canonical SMILES: OCC1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)14-10-18-16(20-7-4-12(11-21)5-8-20)19-15(14)13-3-2-6-17-9-13/h10,12-13,17,21H,2-9,11H2,1H3
• InChIKey: DBXOGYWHIDOTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467115
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2879407
• LogD (pH = 7.4): -2.0324953
• Log P: -0.15361026
• 摩尔折射率: 94.5119 cm^3
• 极化性: 36.575344 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -0.79
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4