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

• ChemBase编号: 656993
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(ncc1)c1ccccc1)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-23-10-7-15(8-11-23)13-17-21-18(25-22-17)14-24-12-9-20-19(24)16-5-3-2-4-6-16/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
• InChIKey: ZAOYMCJPLSIVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8175893
• LogD (pH = 7.4): 1.4587021
• Log P: 2.9445605
• 摩尔折射率: 108.4926 cm^3
• 极化性: 37.477196 Å^3
• 极化表面积: 59.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.41
• 极化表面积: 59.98 Å^2