2-(4-methoxy-3-methylphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 346025
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)Cc2cc(c(cc2)OC)C)CC1)C
• Canonical SMILES: COc1ccc(cc1C)CC(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C20H28N4O2S/c1-14-11-16(5-6-17(14)26-3)13-19(25)24-9-7-15(8-10-24)12-18-21-22-20(27-4)23(18)2/h5-6,11,15H,7-10,12-13H2,1-4H3
• InChIKey: ZGNQXFQMVJHUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-[(4-methoxy-3-methylphenyl)acetyl]-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6453953
• LogD (pH = 7.4): 2.6457393
• Log P: 2.6457436
• 摩尔折射率: 111.5975 cm^3
• 极化性: 41.949493 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.3
• LOG S: -4.85
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6