1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 780171
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-4-5-15(19-10-12)17(22)6-8-21(9-7-17)16-14(25(3,23)24)11-18-13(2)20-16/h4-5,10-11,22H,6-9H2,1-3H3
• InChIKey: BRMHSOJJZKXXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6460248
• LogD (pH = 7.4): 0.7638858
• Log P: 0.76563215
• 摩尔折射率: 96.8312 cm^3
• 极化性: 37.023144 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -3.45
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 3