1-[(5-carbamoyl-1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 252244
• 分子式: C12H17N3O5S
• 平均质量: 315.34548
• 单一同位素质量: 315.08889166
• SMILES: S(=O)(=O)(c1cc(n(c1)C)C(=O)N)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(n(c1)C)C(=O)N
• InChI: InChI=1S/C12H17N3O5S/c1-14-7-9(6-10(14)11(13)16)21(19,20)15-4-2-8(3-5-15)12(17)18/h6-8H,2-5H2,1H3,(H2,13,16)(H,17,18)
• InChIKey: AFNMBSQNYNJQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-carbamoyl-1-methyl-1H-pyrrol-3-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-carbamoyl-1-methylpyrrol-3-ylsulfonyl)piperidine-4-carboxylic acid
• 别名: 1-{[5-(aminocarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperidine-4-carboxylic acid

登记号

• MDL号: MFCD08262847
• PubChem SID: 164308154
• PubChem CID: 9504133

理论计算性质

• Acid pKa: 3.3809388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9318528
• LogD (pH = 7.4): -4.233715
• Log P: -0.82605904
• 摩尔折射率: 75.0026 cm^3
• 极化性: 28.966906 Å^3
• 极化表面积: 122.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.647

产品相关信息

• 纯度: 95%