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

• ChemBase编号: 831819
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(oc(nn1)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-11-19-20-16(22-11)21-8-4-5-12(10-21)9-15-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,17,18)
• InChIKey: YNWCDAUSCPTHRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1502146
• LogD (pH = 7.4): 1.793197
• Log P: 1.8156245
• 摩尔折射率: 84.9717 cm^3
• 极化性: 32.4852 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.93
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3