4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2,4,5-trimethylbenzoyl)piperidine

• ChemBase编号: 708407
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2cc(c(cc2C)C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H28N4OS/c1-13-10-15(3)17(11-14(13)2)19(25)24-8-6-16(7-9-24)12-18-21-22-20(26-5)23(18)4/h10-11,16H,6-9,12H2,1-5H3
• InChIKey: VKUJSPXLPGMIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(2,4,5-trimethylbenzoyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(2,4,5-trimethylbenzoyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(2,4,5-trimethylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8497438
• LogD (pH = 7.4): 3.850088
• Log P: 3.8500924
• 摩尔折射率: 111.1653 cm^3
• 极化性: 40.897133 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4