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

• ChemBase编号: 334327
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1CC(C)C)CN1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)10-15-18-14(19-22-15)11-21-7-4-13(5-8-21)16-17-6-9-20(16)3/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: IJSDEZKCYRFHQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51288086
• LogD (pH = 7.4): 2.1118972
• Log P: 2.2868524
• 摩尔折射率: 87.0331 cm^3
• 极化性: 32.66958 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.57
• LOG S: -1.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5