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

• ChemBase编号: 684574
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2ncc(c3nc(no3)C)cc2)CC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-9-20-24(11-12)18(17(25)26)5-7-23(8-6-18)15-4-3-14(10-19-15)16-21-13(2)22-27-16/h3-4,9-11H,5-8H2,1-2H3,(H,25,26)
• InChIKey: AJWNMYDNLPHZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6578257
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33926356
• LogD (pH = 7.4): -1.1410818
• Log P: 0.9030946
• 摩尔折射率: 120.5753 cm^3
• 极化性: 36.78589 Å^3
• 极化表面积: 110.17 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: 1
• Log P: 1.7
• LOG S: -2.94
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4