1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one

• ChemBase编号: 759898
• 分子式: C17H18F3N5O3
• 平均质量: 397.3517296
• 单一同位素质量: 397.13617412
• SMILES: c1(C(=O)N2CCN(C(=O)COC(C(F)(F)F)c3ccccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H18F3N5O3/c18-17(19,20)14(12-4-2-1-3-5-12)28-10-13(26)24-6-8-25(9-7-24)16(27)15-21-11-22-23-15/h1-5,11,14H,6-10H2,(H,21,22,23)
• InChIKey: XYCDUQFQVIYALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoro-1-phenylethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-(2,2,2-trifluoro-1-phenylethoxy)ethanone
• 别名: 1-(1H-1,2,4-triazol-3-ylcarbonyl)-4-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1987484
• LogD (pH = 7.4): 1.1403468
• Log P: 1.1995485
• 摩尔折射率: 93.9598 cm^3
• 极化性: 34.118473 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5