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

• ChemBase编号: 610610
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(C2CN(Cc3nc(on3)CC(C)C)CCC2)n(ccn1)C
• Canonical SMILES: CC(Cc1onc(n1)CN1CCCC(C1)c1nccn1C)C
• InChI: InChI=1S/C16H25N5O/c1-12(2)9-15-18-14(19-22-15)11-21-7-4-5-13(10-21)16-17-6-8-20(16)3/h6,8,12-13H,4-5,7,9-11H2,1-3H3
• InChIKey: HTGZITHGKGLCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 3-(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]-3-(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): 0.64282197
• LogD (pH = 7.4): 2.2616801
• Log P: 2.432792
• 摩尔折射率: 86.8791 cm^3
• 极化性: 32.66921 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: 1.78
• LOG S: -1.93
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5