2-(5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 361702
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CN1CC(C(=O)c2n(ccn2)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-23-10-8-20-18(23)16(25)13-5-4-9-24(11-13)12-15-21-17(22-26-15)14-6-2-3-7-19-14/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3
• InChIKey: BMWOEBCHJNONJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.7925005
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5838615
• LogD (pH = 7.4): 1.6479193
• Log P: 1.7101346
• 摩尔折射率: 106.7997 cm^3
• 极化性: 36.767994 Å^3
• 极化表面积: 89.94 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: 8
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.82
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5