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

• ChemBase编号: 839098
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(C)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccccc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-4-2-3-5-13(12)26-18(17(24)25)6-8-23(9-7-18)16-14-15(20-10-19-14)21-11-22-16/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H,19,20,21,22)
• InChIKey: PBCNXDWRLHTQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5509255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.30060336
• LogD (pH = 7.4): -1.056785
• Log P: 0.7945653
• 摩尔折射率: 95.4773 cm^3
• 极化性: 36.237602 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: 2.84
• LOG S: -3.81
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4