1-ethyl-3-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}piperidine

• ChemBase编号: 423000
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(c(ncn1CCSc1[nH]nnc1)c1ccccc1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1n(CCSc2cnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H26N6S/c1-2-25-10-6-9-17(14-25)20-19(16-7-4-3-5-8-16)21-15-26(20)11-12-27-18-13-22-24-23-18/h3-5,7-8,13,15,17H,2,6,9-12,14H2,1H3,(H,22,23,24)
• InChIKey: JMWKFYNMBZKZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}piperidine
• IUPAC传统名: 1-ethyl-3-{5-phenyl-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-4-yl}piperidine
• 别名: 1-ethyl-3-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 7.5598674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.557406
• LogD (pH = 7.4): 1.0711875
• Log P: 1.3236309
• 摩尔折射率: 112.3425 cm^3
• 极化性: 43.901688 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7