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

• ChemBase编号: 723809
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H20N8O2/c1-11-15(20-25-19-11)24-9-8-22-7-6-17-14(22)13-10-23(21-18-13)12-2-4-16-5-3-12/h6-7,10,12,16H,2-5,8-9H2,1H3
• InChIKey: NUYZYBNDAICSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1486528
• LogD (pH = 7.4): -2.4707332
• Log P: 0.13853742
• 摩尔折射率: 111.8837 cm^3
• 极化性: 34.11725 Å^3
• 极化表面积: 108.71 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: 8
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.57
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 6