1-({1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 551100
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2c(onc2C)C)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)Nc1c(C)noc1C
• InChI: InChI=1S/C15H20N6O4/c1-9-13(10(2)25-18-9)16-15(24)20-5-3-4-11(6-20)7-21-8-12(14(22)23)17-19-21/h8,11H,3-7H2,1-2H3,(H,16,24)(H,22,23)
• InChIKey: LIVIHSVZOZMUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[(1-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0285425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.017659
• LogD (pH = 7.4): -3.0491328
• Log P: 0.42269707
• 摩尔折射率: 100.9591 cm^3
• 极化性: 32.418087 Å^3
• 极化表面积: 126.38 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: 7
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.67
• 极化表面积: 126.38 Å^2
• 可自由旋转的化学键: 4