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

• ChemBase编号: 316257
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCOCC1)C
• Canonical SMILES: CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C14H25N5O/c1-17-5-3-12(4-6-17)14-16-15-13(18(14)2)11-19-7-9-20-10-8-19/h12H,3-11H2,1-2H3
• InChIKey: SFWGMWJVADWMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[4-methyl-5-(1-methylpiperidin-4-yl)-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): -3.4167874
• LogD (pH = 7.4): -1.5936892
• Log P: -0.47624648
• 摩尔折射率: 81.2369 cm^3
• 极化性: 30.494131 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -0.38
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3