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

• ChemBase编号: 749458
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-2-6-17-22-23-18(26-17)19(25)24-10-5-7-13(12-24)11-16-20-14-8-3-4-9-15(14)21-16/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,21)
• InChIKey: LWAUBUKWFQSAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6088579
• LogD (pH = 7.4): 1.8399389
• Log P: 1.8439724
• 摩尔折射率: 98.6467 cm^3
• 极化性: 37.961735 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5