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

• ChemBase编号: 747120
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-21-15(12-22-7-10-25-11-8-22)18-19-16(21)13-2-5-23(6-3-13)17(24)14-4-9-26-20-14/h4,9,13H,2-3,5-8,10-12H2,1H3
• InChIKey: XJNKAIUKLPQMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7113506
• LogD (pH = 7.4): -0.64568675
• Log P: -0.644782
• 摩尔折射率: 97.2486 cm^3
• 极化性: 35.7203 Å^3
• 极化表面积: 89.52 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: 7
• 质子供体: 0
• Log P: -1.86
• LOG S: -1.55
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4