N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 752144
• 分子式: C16H19FN6O2
• 平均质量: 346.3594632
• 单一同位素质量: 346.1553521
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H19FN6O2/c1-10(24)20-14-8-12(2-3-13(14)17)21-16(25)23-6-4-11(5-7-23)15-18-9-19-22-15/h2-3,8-9,11H,4-7H2,1H3,(H,20,24)(H,21,25)(H,18,19,22)
• InChIKey: FBZXVEOGDGIKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.885301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.018785335
• LogD (pH = 7.4): 0.01774231
• Log P: 0.019020308
• 摩尔折射率: 93.8784 cm^3
• 极化性: 33.175705 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -0.22
• LOG S: -2.85
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 3