N-(2-methoxyethyl)-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 831514
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c12c(N3CCC(N4CC(C(=O)NCCOC)CCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H29N7O2/c1-28-10-6-20-19(27)14-3-2-7-26(11-14)15-4-8-25(9-5-15)18-16-17(22-12-21-16)23-13-24-18/h12-15H,2-11H2,1H3,(H,20,27)(H,21,22,23,24)
• InChIKey: OBCLEKHFLRQQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(9H-purin-6-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(9H-purin-6-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.061128
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4573178
• LogD (pH = 7.4): -2.1913884
• Log P: -0.4596215
• 摩尔折射率: 107.7689 cm^3
• 极化性: 41.111378 Å^3
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.78
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 6