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

• ChemBase编号: 592000
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-23-9-7-13(8-10-23)11-15-21-18(24-22-15)17-16(19-12-20-17)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,19,20)
• InChIKey: HLBODVGXTQHXME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.695734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47723088
• LogD (pH = 7.4): 1.2420084
• Log P: 2.3919907
• 摩尔折射率: 104.298 cm^3
• 极化性: 37.112953 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -3.79
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4