1-(2-amino-9H-purin-6-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 852063
• 分子式: C17H17FN6O3
• 平均质量: 372.3536832
• 单一同位素质量: 372.13461665
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nc(N)nc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C17H17FN6O3/c18-10-2-1-3-11(8-10)27-17(15(25)26)4-6-24(7-5-17)14-12-13(21-9-20-12)22-16(19)23-14/h1-3,8-9H,4-7H2,(H,25,26)(H3,19,20,21,22,23)
• InChIKey: YLICQTPPOXHVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-9H-purin-6-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-9H-purin-6-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-9H-purin-6-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4988906
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.26729122
• LogD (pH = 7.4): -1.6300793
• Log P: 1.5473555
• 摩尔折射率: 95.2989 cm^3
• 极化性: 35.370102 Å^3
• 极化表面积: 130.25 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: 3
• Log P: 2.33
• LOG S: -3.51
• 极化表面积: 130.25 Å^2
• 可自由旋转的化学键: 4