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

• ChemBase编号: 593629
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H27N5O/c1-3-19-6-4-5-13(11-19)15-17-16-14(18(15)2)12-20-7-9-21-10-8-20/h13H,3-12H2,1-2H3
• InChIKey: ZQCUGGWRDQGKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.043503
• LogD (pH = 7.4): -1.2639643
• Log P: 0.036468934
• 摩尔折射率: 85.8315 cm^3
• 极化性: 32.3328 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.97
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4