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

• ChemBase编号: 337855
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N6O/c1-15-9-10-19(27(15)2)22-26-25-21(29-22)14-28-11-5-6-16(13-28)12-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-10,16H,5-6,11-14H2,1-2H3,(H,23,24)
• InChIKey: PBUIWZJNULYOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6105535
• LogD (pH = 7.4): 1.6251231
• Log P: 2.362722
• 摩尔折射率: 124.2831 cm^3
• 极化性: 44.475082 Å^3
• 极化表面积: 75.77 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: 2.57
• LOG S: -3.22
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5