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

• ChemBase编号: 585505
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12c(N3CCC(C(=O)O)(CC3)Oc3ccccc3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccccc1
• InChI: InChI=1S/C17H17N5O3/c23-16(24)17(25-12-4-2-1-3-5-12)6-8-22(9-7-17)15-13-14(19-10-18-13)20-11-21-15/h1-5,10-11H,6-9H2,(H,23,24)(H,18,19,20,21)
• InChIKey: GVVBQQXMMCEBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.467421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.28416246
• LogD (pH = 7.4): -1.5956222
• Log P: 0.22800139
• 摩尔折射率: 90.4361 cm^3
• 极化性: 34.477203 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: -3.31
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4