N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 566603
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(N3CCC(NC(c4cc5c(OCCO5)cc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(c1ccc2c(c1)OCCO2)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-13(14-2-3-16-17(10-14)28-9-8-27-16)25-15-4-6-26(7-5-15)20-18-19(22-11-21-18)23-12-24-20/h2-3,10-13,15,25H,4-9H2,1H3,(H,21,22,23,24)
• InChIKey: JWGMYZVEKHUWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.035581
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5929438
• LogD (pH = 7.4): -0.4605947
• Log P: 1.2300208
• 摩尔折射率: 106.4727 cm^3
• 极化性: 40.929066 Å^3
• 极化表面积: 88.19 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: 2.66
• LOG S: -3.24
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 4