4-(4-fluoro-2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase编号: 545586
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c12c(N3CCC(Oc4c(cc(cc4)F)C)(C(=O)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18FN5O3/c1-11-8-12(19)2-3-13(11)27-18(17(25)26)4-6-24(7-5-18)16-14-15(21-9-20-14)22-10-23-16/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,20,21,22,23)
• InChIKey: URDOAOMZDAXKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-fluoro-2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.522757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.418939
• LogD (pH = 7.4): -0.9230782
• Log P: 0.91944003
• 摩尔折射率: 95.6937 cm^3
• 极化性: 35.9665 Å^3
• 极化表面积: 104.23 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: 2
• Log P: 2.96
• LOG S: -4.04
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4