4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 675328
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N4OS2/c22-17(15-2-1-9-24-15)20-6-3-13(4-7-20)16-18-5-8-21(16)10-14-11-23-12-19-14/h1-2,5,8-9,11-13H,3-4,6-7,10H2
• InChIKey: UACYBPOHIKATPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine
• 别名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-(2-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4917711
• LogD (pH = 7.4): 2.1194372
• Log P: 2.1468303
• 摩尔折射率: 95.2069 cm^3
• 极化性: 35.893494 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4