1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 253426
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: S(=O)(=O)(c1c2ncc(cc2ccc1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1ncc(c2)C
• InChI: InChI=1S/C16H18N2O4S/c1-11-9-13-3-2-4-14(15(13)17-10-11)23(21,22)18-7-5-12(6-8-18)16(19)20/h2-4,9-10,12H,5-8H2,1H3,(H,19,20)
• InChIKey: YETBCPMIVJVANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylquinolin-8-ylsulfonyl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid

登记号

• MDL号: MFCD09040498
• PubChem SID: 164309336
• PubChem CID: 16227811

理论计算性质

• Acid pKa: 3.585224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14040136
• LogD (pH = 7.4): -1.5778853
• Log P: 1.7708154
• 摩尔折射率: 85.3537 cm^3
• 极化性: 34.82977 Å^3
• 极化表面积: 87.57 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): 1.511

产品相关信息

• 纯度: 95%