3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase编号: 647811
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(N3CC(C(=O)O)(CCc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1nc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(9-7-14-5-2-1-3-6-14)8-4-10-24(11-19)17-15-16(21-12-20-15)22-13-23-17/h1-3,5-6,12-13H,4,7-11H2,(H,25,26)(H,20,21,22,23)
• InChIKey: QCEXUVBOIUSQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1157713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7879376
• LogD (pH = 7.4): 0.17958517
• Log P: 2.0747705
• 摩尔折射率: 98.3534 cm^3
• 极化性: 37.45243 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: 3.47
• LOG S: -4.33
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5