4-({5-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 348287
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nc(on2)CC)CCC1)C
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O2/c1-3-15-18-17(21-26-15)24-6-4-5-13(11-24)16-20-19-14(22(16)2)12-23-7-9-25-10-8-23/h13H,3-12H2,1-2H3
• InChIKey: YJXANOWCKKHEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6765769
• LogD (pH = 7.4): 0.75016993
• Log P: 0.7511935
• 摩尔折射率: 101.2111 cm^3
• 极化性: 36.636368 Å^3
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.92
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 5