4-(4-fluorophenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 826594
• 分子式: C16H15FN2O4S
• 平均质量: 350.3647032
• 单一同位素质量: 350.07365619
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccc(F)cc2)ncsc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncsc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2O4S/c17-11-1-3-12(4-2-11)23-16(15(21)22)5-7-19(8-6-16)14(20)13-9-24-10-18-13/h1-4,9-10H,5-8H2,(H,21,22)
• InChIKey: LZSNUOMMBWPWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluorophenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluorophenoxy)-1-(1,3-thiazol-4-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5887923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.089338906
• LogD (pH = 7.4): -1.5300268
• Log P: 1.8169249
• 摩尔折射率: 84.0912 cm^3
• 极化性: 31.930153 Å^3
• 极化表面积: 79.73 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: 1.38
• LOG S: -2.93
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4