1-[(5-chlorofuran-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 658879
• 分子式: C13H17ClN4O
• 平均质量: 280.75328
• 单一同位素质量: 280.10908886
• SMILES: n1c([nH]nc1C)C1CCN(Cc2oc(cc2)Cl)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H17ClN4O/c1-9-15-13(17-16-9)10-4-6-18(7-5-10)8-11-2-3-12(14)19-11/h2-3,10H,4-8H2,1H3,(H,15,16,17)
• InChIKey: HXIONGBZOCSAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorofuran-2-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-[(5-chlorofuran-2-yl)methyl]-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(5-chloro-2-furyl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.644193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1925141
• LogD (pH = 7.4): 1.4339803
• Log P: 1.7693838
• 摩尔折射率: 75.5203 cm^3
• 极化性: 28.23349 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.48
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3