N-(5-acetamido-2-fluorophenyl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 775272
• 分子式: C18H25FN4O2S
• 平均质量: 380.4801032
• 单一同位素质量: 380.16822528
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C18H25FN4O2S/c1-13(24)20-14-2-3-16(19)17(12-14)21-18(25)23-8-6-22(7-9-23)15-4-10-26-11-5-15/h2-3,12,15H,4-11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: JHGQKNIWOSYEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.301569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87493867
• LogD (pH = 7.4): 0.85648286
• Log P: 1.4049549
• 摩尔折射率: 104.9737 cm^3
• 极化性: 38.788216 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3