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

• ChemBase编号: 649255
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(N3CCC(C(=O)O)(CC3)CCc3ccccc3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(7-6-14-4-2-1-3-5-14)8-10-24(11-9-19)17-15-16(21-12-20-15)22-13-23-17/h1-5,12-13H,6-11H2,(H,25,26)(H,20,21,22,23)
• InChIKey: LYAIUGDWJRARTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1353955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6471531
• LogD (pH = 7.4): 0.0348599
• Log P: 1.9320043
• 摩尔折射率: 98.5074 cm^3
• 极化性: 37.45244 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.28
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5