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

• ChemBase编号: 510002
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-15-14(19-8-9-20-15)21-10-6-17(7-11-21,16(22)23)25-13-5-3-2-4-12(13)18/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: MLXDELRSYPBHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2624984
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.049151164
• LogD (pH = 7.4): -1.2574016
• Log P: 2.0140092
• 摩尔折射率: 87.588 cm^3
• 极化性: 33.094418 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: 2.92
• LOG S: -3.83
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5