1-[(5-{1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]piperidine

• ChemBase编号: 439458
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: n1(nnc(c1)c1scc(c1)CN1CCCCC1)C(c1nccs1)C
• Canonical SMILES: CC(n1nnc(c1)c1scc(c1)CN1CCCCC1)c1nccs1
• InChI: InChI=1S/C17H21N5S2/c1-13(17-18-5-8-23-17)22-11-15(19-20-22)16-9-14(12-24-16)10-21-6-3-2-4-7-21/h5,8-9,11-13H,2-4,6-7,10H2,1H3
• InChIKey: VWSSZTWVUJEPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{1-[1-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}thiophen-3-yl)methyl]piperidine
• 别名: 1-[(5-{1-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-3-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5855373
• LogD (pH = 7.4): 2.2750952
• Log P: 3.6474133
• 摩尔折射率: 109.2991 cm^3
• 极化性: 38.69517 Å^3
• 极化表面积: 46.84 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: 3.11
• LOG S: -3.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5