1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethane-1,2-dione

• ChemBase编号: 416814
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(C(=O)c1cccs1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C16H18N4O2S/c21-15(14-2-1-9-23-14)16(22)19-7-5-12(6-8-19)20-10-13(17-18-20)11-3-4-11/h1-2,9-12H,3-8H2
• InChIKey: NAZLJTGNTMXEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-2-yl)ethane-1,2-dione
• 别名: 2-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-2-oxo-1-(2-thienyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8118076
• LogD (pH = 7.4): 1.8118114
• Log P: 1.8118114
• 摩尔折射率: 97.5333 cm^3
• 极化性: 32.734818 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.02
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4