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

• ChemBase编号: 531269
• 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)(Oc3c(nccc3)C)CC2)nccs1
• Canonical SMILES: Cc1ncccc1OC1(CCN(CC1)c1nccs1)C(=O)O
• InChI: InChI=1S/C15H17N3O3S/c1-11-12(3-2-6-16-11)21-15(13(19)20)4-8-18(9-5-15)14-17-7-10-22-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: BHSHCKRDHXKCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.99957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0038210556
• LogD (pH = 7.4): -1.3526303
• Log P: 0.12612122
• 摩尔折射率: 81.7115 cm^3
• 极化性: 31.290289 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