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

• ChemBase编号: 727103
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(no1)CCOC)C1N(Cc2nc([nH]c2)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-11-16-9-12(17-11)10-20-7-4-3-5-13(20)15-18-14(19-22-15)6-8-21-2/h9,13H,3-8,10H2,1-2H3,(H,16,17)
• InChIKey: WSJKKALUXMCTCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.032254986
• LogD (pH = 7.4): 1.164506
• Log P: 1.2722664
• 摩尔折射率: 83.6942 cm^3
• 极化性: 31.626291 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.2
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6