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

• ChemBase编号: 855669
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(onc1COC)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C16H25N5O2/c1-13-17-7-10-20(13)9-6-14-5-3-4-8-21(14)11-16-18-15(12-22-2)19-23-16/h7,10,14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: DDLVBSMJHMCBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7660108
• LogD (pH = 7.4): 0.6569155
• Log P: 1.1859032
• 摩尔折射率: 88.6804 cm^3
• 极化性: 33.45946 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.17
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7