1-{1-[5-(1-ethyl-3-methyl-1H-1,2,4-triazol-5-yl)furan-2-yl]ethyl}piperidine

• ChemBase编号: 384063
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(nn1CC)C)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CCn1nc(nc1c1ccc(o1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C16H24N4O/c1-4-20-16(17-13(3)18-20)15-9-8-14(21-15)12(2)19-10-6-5-7-11-19/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: VPVCBFBDHYBFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59116703
• LogD (pH = 7.4): 1.0774055
• Log P: 2.6552947
• 摩尔折射率: 105.982 cm^3
• 极化性: 32.451405 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.04
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4