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

• ChemBase编号: 845682
• 分子式: C14H26N4S
• 平均质量: 282.44804
• 单一同位素质量: 282.18781785
• SMILES: n1c(nn(c1CCSC)CC)CC1CCN(CC1)C
• Canonical SMILES: CSCCc1nc(nn1CC)CC1CCN(CC1)C
• InChI: InChI=1S/C14H26N4S/c1-4-18-14(7-10-19-3)15-13(16-18)11-12-5-8-17(2)9-6-12/h12H,4-11H2,1-3H3
• InChIKey: KNCILSCQIISZEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8896706
• LogD (pH = 7.4): 0.7946128
• Log P: 2.3306012
• 摩尔折射率: 95.3318 cm^3
• 极化性: 31.969406 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.88
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6