[3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol

• ChemBase编号: 427990
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N3CC(CCc4ccccc4)(CO)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1nc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-12-19(9-7-15-5-2-1-3-6-15)8-4-10-24(11-19)18-16-17(21-13-20-16)22-14-23-18/h1-3,5-6,13-14,25H,4,7-12H2,(H,20,21,22,23)
• InChIKey: AUBAGAPQXUFOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol
• 别名: [3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.840178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6302483
• LogD (pH = 7.4): 2.7366617
• Log P: 2.741467
• 摩尔折射率: 98.4109 cm^3
• 极化性: 37.479736 Å^3
• 极化表面积: 77.93 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.49
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5