4-(2-fluorophenoxy)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 717251
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H16FN3O4/c18-12-3-1-2-4-14(12)25-17(16(23)24)5-9-21(10-6-17)15(22)13-11-19-7-8-20-13/h1-4,7-8,11H,5-6,9-10H2,(H,23,24)
• InChIKey: VDBJCSQVMFQHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(pyrazin-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0843604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.66244
• LogD (pH = 7.4): -2.7409089
• Log P: 0.7227873
• 摩尔折射率: 84.569 cm^3
• 极化性: 32.2992 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4