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

• ChemBase编号: 738847
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-14-19-6-5-16(20-14)25-7-3-4-15(12-25)18-22-21-17(23(18)2)13-24-8-10-26-11-9-24/h5-6,15H,3-4,7-13H2,1-2H3
• InChIKey: WFIFXQXYIZMHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-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): -0.15784855
• LogD (pH = 7.4): 0.724189
• Log P: 0.7592458
• 摩尔折射率: 103.1836 cm^3
• 极化性: 37.846546 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.25
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4