1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 271522
• 分子式: C12H18N2O4S
• 平均质量: 286.34732
• 单一同位素质量: 286.09872807
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H18N2O4S/c1-9-4-3-5-14(7-9)19(17,18)10-6-11(12(15)16)13(2)8-10/h6,8-9H,3-5,7H2,1-2H3,(H,15,16)
• InChIKey: VVDVFINHBVRBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(3-methylpiperidin-1-ylsulfonyl)pyrrole-2-carboxylic acid
• 别名: 1-methyl-4-(3-methylpiperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

登记号

• MDL号: MFCD09053192
• PubChem SID: 164327432
• PubChem CID: 16780683

理论计算性质

• Acid pKa: 3.3591332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0034872
• LogD (pH = 7.4): -2.2897756
• Log P: 1.1231118
• 摩尔折射率: 71.4121 cm^3
• 极化性: 27.832384 Å^3
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.128

产品相关信息

• 纯度: 95%