({4-ethyl-5-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 532249
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(sc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1csc(c1)C)CN(C)C
• InChI: InChI=1S/C18H27N5OS/c1-5-23-16(11-21(3)4)19-20-17(23)14-6-8-22(9-7-14)18(24)15-10-13(2)25-12-15/h10,12,14H,5-9,11H2,1-4H3
• InChIKey: UVPKKNMLKRFXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-methyl-3-thienyl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57184064
• LogD (pH = 7.4): 1.5556211
• Log P: 1.6064335
• 摩尔折射率: 104.0148 cm^3
• 极化性: 38.262203 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5