3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 739666
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c12c(N3CCN(C(=O)C4CN(C(=O)N)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8O2/c17-16(26)24-3-1-2-11(8-24)15(25)23-6-4-22(5-7-23)14-12-13(19-9-18-12)20-10-21-14/h9-11H,1-8H2,(H2,17,26)(H,18,19,20,21)
• InChIKey: NKNCDCWPHPRMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(9H-purin-6-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.839062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0926763
• LogD (pH = 7.4): -0.98886746
• Log P: -0.9841469
• 摩尔折射率: 95.169 cm^3
• 极化性: 35.77245 Å^3
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.12
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 2