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

• ChemBase编号: 697351
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c12c(N3CCC(C(=O)O)(Oc4cc5c(cc4)cccc5)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H19N5O3/c27-20(28)21(29-16-6-5-14-3-1-2-4-15(14)11-16)7-9-26(10-8-21)19-17-18(23-12-22-17)24-13-25-19/h1-6,11-13H,7-10H2,(H,27,28)(H,22,23,24,25)
• InChIKey: RWCQPPHRAZADIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6251624
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.84227264
• LogD (pH = 7.4): -0.5548269
• Log P: 1.3169302
• 摩尔折射率: 106.8863 cm^3
• 极化性: 41.93829 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: 3.61
• LOG S: -5.84
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4