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

• ChemBase编号: 626696
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: c1(C(=O)N2CCN(C(=O)C(c3ccc(cc3)F)N(C)C)CC2)nc[nH]n1
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN6O2/c1-22(2)14(12-3-5-13(18)6-4-12)16(25)23-7-9-24(10-8-23)17(26)15-19-11-20-21-15/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: YMDZKVKPEFSTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 8.254877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9359807
• LogD (pH = 7.4): 0.41063944
• Log P: 0.3884251
• 摩尔折射率: 95.7768 cm^3
• 极化性: 35.19007 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4