1-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 407091
• 分子式: C14H18N6O5
• 平均质量: 350.32992
• 单一同位素质量: 350.13386771
• SMILES: c1(nnn(c1)CC1CN(C(=O)CN2C(=O)NC(=O)C2)CCC1)C(=O)O
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N6O5/c21-11-7-19(14(25)15-11)8-12(22)18-3-1-2-9(4-18)5-20-6-10(13(23)24)16-17-20/h6,9H,1-5,7-8H2,(H,23,24)(H,15,21,25)
• InChIKey: VHHKOUQARVCAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2,4-dioxoimidazolidin-1-yl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0243962
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.146067
• LogD (pH = 7.4): -5.179917
• Log P: -1.7056942
• 摩尔折射率: 94.0278 cm^3
• 极化性: 31.344341 Å^3
• 极化表面积: 137.73 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: 7
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.81
• 极化表面积: 137.73 Å^2
• 可自由旋转的化学键: 5