4-fluoro-N-[(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 321352
• 分子式: C18H22FN5O2S
• 平均质量: 391.4629832
• 单一同位素质量: 391.14782419
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22FN5O2S/c1-12-21-18(23-22-12)27-11-16(25)24-8-2-3-13(10-24)9-20-17(26)14-4-6-15(19)7-5-14/h4-7,13H,2-3,8-11H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: UDTHSQOKRJBYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-[(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8154126
• LogD (pH = 7.4): 1.767052
• Log P: 1.8160809
• 摩尔折射率: 104.0556 cm^3
• 极化性: 38.477234 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6