4-(2-fluoro-5-methylphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 614406
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1cnccn1)C(=O)O)F
• InChI: InChI=1S/C17H18FN3O3/c1-12-2-3-13(18)14(10-12)24-17(16(22)23)4-8-21(9-5-17)15-11-19-6-7-20-15/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: JRRITSQXRLNUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(pyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-pyrazin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.396388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14951175
• LogD (pH = 7.4): -1.1526496
• Log P: 2.0700955
• 摩尔折射率: 85.8525 cm^3
• 极化性: 32.28815 Å^3
• 极化表面积: 75.55 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: 2.25
• LOG S: -3.14
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4