1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 337128
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3cscc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H19N5O2S/c1-2-15-16(18-11-24-15)17(23)21-6-3-13(4-7-21)22-9-14(19-20-22)12-5-8-25-10-12/h5,8-11,13H,2-4,6-7H2,1H3
• InChIKey: IQHHZRHQRCNVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9914471
• LogD (pH = 7.4): 1.991448
• Log P: 1.991448
• 摩尔折射率: 105.5923 cm^3
• 极化性: 36.413227 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4