4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 443022
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)nccs1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)c1nccs1)C(=O)O
• InChI: InChI=1S/C15H17N3O3S/c1-11-2-3-12(10-17-11)21-15(13(19)20)4-7-18(8-5-15)14-16-6-9-22-14/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: KDQDYGHOTZGGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9831038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.017533489
• LogD (pH = 7.4): -1.4598613
• Log P: 0.19323343
• 摩尔折射率: 81.7115 cm^3
• 极化性: 31.289183 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4