1-(4-carboxy-1H-imidazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 474406
• 分子式: C13H17N3O5
• 平均质量: 295.29118
• 单一同位素质量: 295.11682066
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1[nH]cnc1C(=O)O)C(=O)O
• InChI: InChI=1S/C13H17N3O5/c1-2-13(12(20)21)4-3-5-16(6-13)10(17)8-9(11(18)19)15-7-14-8/h7H,2-6H2,1H3,(H,14,15)(H,18,19)(H,20,21)
• InChIKey: QFXWJAAZHCTFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carboxy-1H-imidazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-carboxy-3H-imidazole-4-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(4-carboxy-1H-imidazol-5-yl)carbonyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2878828
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0122046
• LogD (pH = 7.4): -5.9182773
• Log P: -0.15882222
• 摩尔折射率: 71.9762 cm^3
• 极化性: 27.058535 Å^3
• 极化表面积: 123.59 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: 3
• Log P: 0.17
• LOG S: -2.81
• 极化表面积: 123.59 Å^2
• 可自由旋转的化学键: 4