2-(1H-imidazol-1-yl)-1-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 592845
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cn2cncc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cscc1)Cn1cncc1
• InChI: InChI=1S/C17H20N6OS/c24-17(11-21-7-4-18-13-21)22-5-1-14(2-6-22)9-23-10-16(19-20-23)15-3-8-25-12-15/h3-4,7-8,10,12-14H,1-2,5-6,9,11H2
• InChIKey: MRPCNYZWMNUDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80401856
• LogD (pH = 7.4): 1.268453
• Log P: 1.3278297
• 摩尔折射率: 107.0791 cm^3
• 极化性: 37.427025 Å^3
• 极化表面积: 68.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.48
• 极化表面积: 68.84 Å^2