1-methyl-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid

• ChemBase编号: 367287
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1c(onc1C)c1cc(N2CC(N(CC2)C)C(=O)O)ncc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C14H17N5O3/c1-9-16-13(22-17-9)10-3-4-15-12(7-10)19-6-5-18(2)11(8-19)14(20)21/h3-4,7,11H,5-6,8H2,1-2H3,(H,20,21)
• InChIKey: VEDGVGFBVBKYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1085227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4317017
• LogD (pH = 7.4): -1.4677353
• Log P: -1.432256
• 摩尔折射率: 90.8653 cm^3
• 极化性: 30.146515 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.85
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3