1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 701957
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-19-18(21-20-12)26-11-16(23)22-9-5-6-13(10-22)17(24)14-7-3-4-8-15(14)25-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,20,21)
• InChIKey: JWRMQUMNFZOYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (2-methoxyphenyl)(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9928702
• LogD (pH = 7.4): 1.9445094
• Log P: 1.9935381
• 摩尔折射率: 102.1321 cm^3
• 极化性: 38.50105 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6