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

• ChemBase编号: 617156
• 分子式: C28H27N5O
• 平均质量: 449.54688
• 单一同位素质量: 449.22156051
• SMILES: c1(nc(on1)CN1CC(c2nc3c([nH]2)cccc3)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H27N5O/c1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)28-31-25(34-32-28)19-33-17-9-14-22(18-33)27-29-23-15-7-8-16-24(23)30-27/h1-8,10-13,15-16,22,26H,9,14,17-19H2,(H,29,30)
• InChIKey: MVCCTTGYQJQMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.281859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.676988
• LogD (pH = 7.4): 5.5248566
• Log P: 5.802402
• 摩尔折射率: 133.553 cm^3
• 极化性: 52.090996 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.56
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6