2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 515494
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-20-14(2)23(21-13)12-18(24)22-10-6-7-15(11-22)19(25)16-8-4-5-9-17(16)26-3/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: QNBYCGJQFGMDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.74
• 极化表面积: 68.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.08926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.08878
• LogD (pH = 7.4): 2.0895724
• Log P: 2.0895824
• 摩尔折射率: 115.7047 cm^3
• 极化性: 39.535446 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5