1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 500500
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(N3CC(CN4CCCC4)(O)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(CCCN(C1)c1ncnc2c1nc[nH]2)CN1CCCC1
• InChI: InChI=1S/C15H22N6O/c22-15(8-20-5-1-2-6-20)4-3-7-21(9-15)14-12-13(17-10-16-12)18-11-19-14/h10-11,22H,1-9H2,(H,16,17,18,19)
• InChIKey: ZWRRDWYZKQSRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(9H-purin-6-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.991567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.911059
• LogD (pH = 7.4): -1.504769
• Log P: 0.089835756
• 摩尔折射率: 85.2807 cm^3
• 极化性: 32.450012 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.52
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3