1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 441036
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C15H20N4O3S/c1-12-3-4-13(16-9-12)15(20)5-7-19(8-6-15)23(21,22)14-10-18(2)11-17-14/h3-4,9-11,20H,5-8H2,1-2H3
• InChIKey: AXMGUUJOWLHADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-methylimidazol-4-ylsulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25487062
• LogD (pH = 7.4): 0.37245035
• Log P: 0.374193
• 摩尔折射率: 86.9131 cm^3
• 极化性: 33.80583 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.18
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2