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

• ChemBase编号: 659154
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6O2S/c1-11-18-15(20-24-11)12-5-7-22(8-6-12)9-13-3-4-14(23-13)25-16-19-17-10-21(16)2/h3-4,10,12H,5-9H2,1-2H3
• InChIKey: VBRVTNJOWQSOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22535302
• LogD (pH = 7.4): 1.3687943
• Log P: 1.6669718
• 摩尔折射率: 97.9474 cm^3
• 极化性: 35.85992 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.85
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 5