6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 459723
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1C)CC1CCN(Cc2nc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-11-17-15(19-23-11)9-12-5-7-20(8-6-12)10-13-3-2-4-14(18-13)16(21)22/h2-4,12H,5-10H2,1H3,(H,21,22)
• InChIKey: XFJSRDRPIOUAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid
• 别名: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.313228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1321042
• LogD (pH = 7.4): -1.369379
• Log P: -1.1338382
• 摩尔折射率: 84.8583 cm^3
• 极化性: 31.891138 Å^3
• 极化表面积: 92.35 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: 1
• Log P: -0.25
• LOG S: -1.29
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5