3-(1-butyl-1H-imidazol-2-yl)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 435134
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(on1)CC)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1noc(n1)CC
• InChI: InChI=1S/C16H25N5O/c1-3-5-9-20-11-8-17-15(20)13-7-6-10-21(12-13)16-18-14(4-2)22-19-16/h8,11,13H,3-7,9-10,12H2,1-2H3
• InChIKey: NHAOEZFQFCAVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.311238
• LogD (pH = 7.4): 3.1275935
• Log P: 3.2394814
• 摩尔折射率: 87.9243 cm^3
• 极化性: 32.284916 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.81
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6