4-({5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

• ChemBase编号: 325884
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(ncc1)c1ccccc1)Cc1nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-11-25-12-8-17(9-13-25)15-19-23-20(27-24-19)16-26-14-10-22-21(26)18-6-4-3-5-7-18/h3-7,10,14,17H,2,8-9,11-13,15-16H2,1H3
• InChIKey: QBHOVQCLZPEPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-({5-[(2-phenylimidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• 别名: 4-({5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26016292
• LogD (pH = 7.4): 1.750023
• Log P: 3.7875535
• 摩尔折射率: 117.7652 cm^3
• 极化性: 41.162674 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7