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

• ChemBase编号: 538950
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nc(on1)CC)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1noc(n1)CC
• InChI: InChI=1S/C15H23N5O2/c1-3-13-17-15(18-22-13)20-7-4-5-12(11-20)14-16-6-8-19(14)9-10-21-2/h6,8,12H,3-5,7,9-11H2,1-2H3
• InChIKey: BZZATPVLORIYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9449745
• LogD (pH = 7.4): 1.7603296
• Log P: 1.8686069
• 摩尔折射率: 85.0942 cm^3
• 极化性: 31.172867 Å^3
• 极化表面积: 69.21 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: 0
• Log P: 0.05
• LOG S: -2.78
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6