5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 319362
• 分子式: C12H18N4O5S
• 平均质量: 330.36012
• 单一同位素质量: 330.0997907
• SMILES: c1(c(C(=O)NCC2CN(S(=O)(=O)C)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N4O5S/c1-22(20,21)16-4-2-3-8(6-16)5-13-11(17)9-10(12(18)19)15-7-14-9/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15)(H,18,19)
• InChIKey: UXMDFIRBGLKLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.33653
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5700161
• LogD (pH = 7.4): -4.9816074
• Log P: -2.2680533
• 摩尔折射率: 77.7921 cm^3
• 极化性: 30.053852 Å^3
• 极化表面积: 132.46 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: 3
• Log P: -0.18
• LOG S: -2.77
• 极化表面积: 132.46 Å^2
• 可自由旋转的化学键: 4