4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine

• ChemBase编号: 588869
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(OCC=C)cccc2)CC1)C
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C20H26N4O2S/c1-4-13-26-17-8-6-5-7-16(17)19(25)24-11-9-15(10-12-24)14-18-21-22-20(27-3)23(18)2/h4-8,15H,1,9-14H2,2-3H3
• InChIKey: XFGUCFLHRLGGNK-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-(prop-2-en-1-yloxy)benzoyl]piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine
• 别名: 1-[2-(allyloxy)benzoyl]-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): 2.8830583
• LogD (pH = 7.4): 2.8834023
• Log P: 2.8834066
• 摩尔折射率: 111.6676 cm^3
• 极化性: 41.569637 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7