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

• ChemBase编号: 436962
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(C(=O)Cc2ncsc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)Cc1ncsc1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C18H21N3O4S/c1-12-3-4-15(13(2)20-12)25-18(17(23)24)5-7-21(8-6-18)16(22)9-14-10-26-11-19-14/h3-4,10-11H,5-9H2,1-2H3,(H,23,24)
• InChIKey: AJLXJSZNXYSQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7233324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.358585
• LogD (pH = 7.4): -2.350801
• Log P: -1.3063768
• 摩尔折射率: 94.9523 cm^3
• 极化性: 36.831886 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5