1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 668798
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(c2ncon2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C15H22ClN5O/c1-2-3-4-13-18-12(14(16)19-13)9-21-7-5-11(6-8-21)15-17-10-22-20-15/h10-11H,2-9H2,1H3,(H,18,19)
• InChIKey: GJKVTAIYRHMQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3181925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4241644
• LogD (pH = 7.4): 2.2945945
• Log P: 2.3326242
• 摩尔折射率: 87.1455 cm^3
• 极化性: 32.848118 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.19
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6