2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 324265
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2ncc(c3nc(no3)C)cc2)CCC1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c1-13-22-20(27-25-13)14-8-9-18(21-11-14)26-10-4-5-15(12-26)19-23-16-6-2-3-7-17(16)24-19/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,23,24)
• InChIKey: WBBGJNXPRFQKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.27812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2535594
• LogD (pH = 7.4): 3.836081
• Log P: 3.8504639
• 摩尔折射率: 113.9787 cm^3
• 极化性: 40.029636 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3