4-(2-fluoro-5-methylphenoxy)-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 548721
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)Cc2ncsc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)Cc1ncsc1)C(=O)O)F
• InChI: InChI=1S/C18H19FN2O4S/c1-12-2-3-14(19)15(8-12)25-18(17(23)24)4-6-21(7-5-18)16(22)9-13-10-26-11-20-13/h2-3,8,10-11H,4-7,9H2,1H3,(H,23,24)
• InChIKey: IKRQZATXKRMVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(1,3-thiazol-4-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8998427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67959315
• LogD (pH = 7.4): -0.9161278
• Log P: 2.190386
• 摩尔折射率: 93.1838 cm^3
• 极化性: 35.68448 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.48
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5