4-(2-methoxyphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 655997
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-23-13-4-2-3-5-14(13)24-17(16(21)22)6-10-20(11-7-17)15-12-18-8-9-19-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: ALGWVQSJIJBVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-pyrazin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2540467
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.80503225
• LogD (pH = 7.4): -1.9983343
• Log P: 1.2074004
• 摩尔折射率: 87.0581 cm^3
• 极化性: 33.34382 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: 1.61
• LOG S: -2.58
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5