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

• ChemBase编号: 640764
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CCOCC1)CC1OCCNC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CC1CNCCO1)C1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-22-7-2-15(3-8-22)23-17(12-16-13-19-6-11-25-16)20-18(21-23)14-4-9-24-10-5-14/h14-16,19H,2-13H2,1H3
• InChIKey: BAGXVCYAPGRIHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.5068684
• LogD (pH = 7.4): -1.9961796
• Log P: 0.17288151
• 摩尔折射率: 108.9808 cm^3
• 极化性: 37.744255 Å^3
• 极化表面积: 64.44 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: 1
• Log P: -0.7
• LOG S: -0.14
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 4