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

• ChemBase编号: 864742
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(F)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccccc1F
• InChI: InChI=1S/C17H16FN5O3/c18-11-3-1-2-4-12(11)26-17(16(24)25)5-7-23(8-6-17)15-13-14(20-9-19-13)21-10-22-15/h1-4,9-10H,5-8H2,(H,24,25)(H,19,20,21,22)
• InChIKey: NBQXBCGDHPCDER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4381034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.16585574
• LogD (pH = 7.4): -1.4609809
• Log P: 0.35188043
• 摩尔折射率: 90.6525 cm^3
• 极化性: 34.21237 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: 2.38
• LOG S: -3.44
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4