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

• ChemBase编号: 474865
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C14H25N5O/c1-17-5-3-4-12(10-17)14-16-15-13(18(14)2)11-19-6-8-20-9-7-19/h12H,3-11H2,1-2H3
• InChIKey: XJZAJWZQKOFEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(1-methylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-methyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[4-methyl-5-(1-methylpiperidin-3-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): -3.2129512
• LogD (pH = 7.4): -1.3840024
• Log P: -0.32033902
• 摩尔折射率: 81.0829 cm^3
• 极化性: 30.493835 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: 0.22
• LOG S: -0.42
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3