3-(1-methylpiperidin-2-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 738014
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12c(N3CCN(C(=O)CCC4N(C)CCCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N7O/c1-23-7-3-2-4-14(23)5-6-15(26)24-8-10-25(11-9-24)18-16-17(20-12-19-16)21-13-22-18/h12-14H,2-11H2,1H3,(H,19,20,21,22)
• InChIKey: ZFHJADABXSEXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(9H-purin-6-yl)piperazin-1-yl]propan-1-one
• 别名: 6-{4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.973906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6568403
• LogD (pH = 7.4): -1.1885477
• Log P: 0.3792375
• 摩尔折射率: 101.3444 cm^3
• 极化性: 38.56429 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4