N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 425321
• 分子式: C16H19FN6O2
• 平均质量: 346.3594632
• 单一同位素质量: 346.1553521
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C16H19FN6O2/c1-11-18-15(20-21(11)2)19-16(25)23-8-7-22(14(24)10-23)9-12-3-5-13(17)6-4-12/h3-6H,7-10H2,1-2H3,(H,19,20,25)
• InChIKey: IALTXOKKOROOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(4-fluorobenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68199617
• LogD (pH = 7.4): 0.6819728
• Log P: 0.6819969
• 摩尔折射率: 102.4155 cm^3
• 极化性: 33.033234 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3