4-[(2-methylpyridin-3-yl)oxy]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 741767
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)ncsc1
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C16H17N3O4S/c1-11-13(3-2-6-17-11)23-16(15(21)22)4-7-19(8-5-16)14(20)12-9-24-10-18-12/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,21,22)
• InChIKey: MWKVNWXGFUEBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4091132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2065964
• LogD (pH = 7.4): -2.5272243
• Log P: -1.0628387
• 摩尔折射率: 86.3094 cm^3
• 极化性: 33.063316 Å^3
• 极化表面积: 92.62 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: 1
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4