4-(3-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 683950
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-15-14(19-7-8-20-15)21-9-5-17(6-10-21,16(22)23)25-13-4-2-3-12(18)11-13/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: SQKXQGHCHGTIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2551837
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.056212872
• LogD (pH = 7.4): -1.2588444
• Log P: 2.013613
• 摩尔折射率: 87.588 cm^3
• 极化性: 33.094105 Å^3
• 极化表面积: 84.78 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: 3.02
• LOG S: -3.92
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5