5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 454390
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1[nH]cnc1C(=O)O)CC
• InChI: InChI=1S/C15H22N4O4/c1-3-18(4-2)13(20)10-6-5-7-19(8-10)14(21)11-12(15(22)23)17-9-16-11/h9-10H,3-8H2,1-2H3,(H,16,17)(H,22,23)
• InChIKey: OIDVDMYRGCVONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-({3-[(diethylamino)carbonyl]piperidin-1-yl}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3279207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0151777
• LogD (pH = 7.4): -3.4149008
• Log P: -0.7034311
• 摩尔折射率: 83.987 cm^3
• 极化性: 31.34542 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.6
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5