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

• ChemBase编号: 848887
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)C2CN(c3ncc(c4nc(no4)C)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-12-21-18(26-22-12)13-5-6-15(20-10-13)24-8-3-4-14(11-24)16(25)17-19-7-9-23(17)2/h5-7,9-10,14H,3-4,8,11H2,1-2H3
• InChIKey: DPCGXWYBCPMJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.565481
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1867917
• LogD (pH = 7.4): 2.2604399
• Log P: 2.2614372
• 摩尔折射率: 108.359 cm^3
• 极化性: 36.301113 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4